2-Amino-5-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzonitrile

HCID 42005

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Basic information

CAS: 54239-59-7
Standard SMILES: CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C#N)c1
InChIKey: CGCHJJMCSJZEGH-UHFFFAOYSA-N
Molecular formula: C13H18ClN3O
Average molar mass: 267.75 g/mol
Monoisotopic mass: 267.1138399

Names & identifiers

Preferred name: 2-Amino-5-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzonitrile
IUPAC: 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzonitrile

Names & synonyms

54239-59-72-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzonitrileCHEMBL6189525SCHEMBL10614330DTXSID40969223CGCHJJMCSJZEGH-UHFFFAOYSA-NBenzonitrile, 2-amino-3-chloro-5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-1-(4'-Amino-3'-chloro-5'-cyano-phenyl)-2-tert.butylamino-ethanol

Database identifiers

CAS: 54239-59-7
PubChem CID: 42005
DTXSID: DTXSID40969223
ChEMBL: CHEMBL6189525

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 82.1 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 320

Related reactions

1 records

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HRID 1111959As productuspto-grants-1978_10

Compound notes

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