CAS 57718-47-5 N1-(1-benzylpiperidin-4-yl)benzene-1,2-diamine (HCID 93779)

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Basic information

CAS: 57718-47-5
Standard SMILES: Nc1ccccc1NC1CCN(Cc2ccccc2)CC1
InChIKey: MHXACMFKKGZLNW-UHFFFAOYSA-N
Molecular formula: C18H23N3
Average molar mass: 281.4 g/mol
Monoisotopic mass: 281.18919775

Names & identifiers

Preferred name: N1-(1-benzylpiperidin-4-yl)benzene-1,2-diamine
IUPAC: 2-N-(1-benzylpiperidin-4-yl)benzene-1,2-diamine
English name: N1-(1-BENZYL-4-PIPERIDYL)BENZENE-1,2-DIAMINE
Molecular formula: C18H23N3
Molecular weight: 281.4

Names & synonyms

57718-47-5N1-(1-benzylpiperidin-4-yl)benzene-1,2-diaminen1-(1-benzyl-4-piperidyl)benzene-1,2-diamineMFCD000237402-N-(1-benzylpiperidin-4-yl)benzene-1,2-diamineN1-[1-(Phenylmethyl)-4-piperidinyl]-1,2-benzenediamineN-(1-Benzylpiperidin-4-yl)benzene-1,2-diamineNSC73004EINECS 260-916-3Maybridge1_005237N1-(1-Benzyl-4-piperidyl)-1,2-benzenediamineOprea1_271883

Show more names

BUTTPARK 95\04-304-[(2-Aminophenyl)amino]-1-benzylpiperidineN-(1-BENZYL-4-PIPERIDYL)BENZENE-1,2-DIAMINEN1-(1-Benzyl-4-piperidyl)benzene-1,2-diamine, techN-(1-Benzylpiperidin-4-yl)benzene-1,2-diamine, techN-[1-(phenylmethyl)piperidin-4-yl]benzene-1,2-diamine

SCHEMBL5671677CHEMBL2098380N-(1-(Phenylmethyl)piperidin-4-yl)benzene-1,2-diamineHMS556G01DTXSID80973309NSC 73004NSC-73004AKOS009157762

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 41.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 293

Physicochemical properties

Melting point: 111 °C · 111 °C
Boiling point: 447.1 · 447.1±45.0 °C(Predicted)
Density: 1.157 · 1.157±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
solubility: soluble in DCM, DMSO. Methanol
form: Solid
pka: 8.16 · 8.16±0.10(Predicted)
color: Orange
CAS DataBase Reference: 57718 · 57718-47-5
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P309+P311
Hazard Codes: Xi
HS Code: 2921290090 · 2921290090

Safety & regulation

Safety data

hs_code: 2921290090
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
Hazard statements: H314
Precautionary statements: P280-P309+P311

Chemistry & industry

Applications

UsesN1-[1-(Phenylmethyl)-4-piperidinyl]-1,2-benzenediamine-d5 is an isotope labelled intermediate in the synthesis of labelled Pimozide (D453302), a D2 dopamine receptor antagonist.