Butyric acid, 4-(N-nitrosopentylamino)-

HCID 43875

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Basic information

CAS: 62018-94-4
Standard SMILES: CCCCCN(CCCC(=O)O)N=O
InChIKey: PMWVZXPECCJXLY-UHFFFAOYSA-N
Molecular formula: C9H18N2O3
Average molar mass: 202.25 g/mol
Monoisotopic mass: 202.13174244

Names & identifiers

Preferred name: Butyric acid, 4-(N-nitrosopentylamino)-
IUPAC: 4-[nitroso(pentyl)amino]butanoic acid
English name: N-Amyl-N-(3-carboxypropyl)nitrosamine
Molecular formula: C9H18N2O3
Molecular weight: 202.25

Names & synonyms

N-Amyl-N-(3-carboxypropyl)nitrosamineBUTYRIC ACID, 4-(N-NITROSOPENTYLAMINO)-62018-94-44-[nitroso(pentyl)amino]butanoic acidBRN 2260748DTXSID80211076Butanoic acid, 4-(nitrosopentylamino)-4-(N-Nitroso-N-pentylamino)butyric acid

Database identifiers

CAS: 62018-94-4
PubChem CID: 43875
DTXSID: DTXSID80211076
Nikkaji: J67.399D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 70 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 14
Formal charge: 0
Complexity: 173

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