4-[1-(3-bromophenyl)ethylamino]butanenitrile

C12H15BrN2 — CID 61021299

IUPAC4-[1-(3-bromophenyl)ethylamino]butanenitrile
SMILESCC(NCCCC#N)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN2/c1-10(15-8-3-2-7-14)11-5-4-6-12(13)9-11/h4-6,9-10,15H,2-3,8H2,1H3
InChIKeyITLFEEAXLDQDMR-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.40
Rot. Bonds5

About 4-[1-(3-bromophenyl)ethylamino]butanenitrile

4-[1-(3-bromophenyl)ethylamino]butanenitrile (PubChem CID 61021299) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)ethylamino]butanenitrile.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)ethylamino]butanenitrile
PubChem CID61021299
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name4-[1-(3-bromophenyl)ethylamino]butanenitrile
SMILESCC(NCCCC#N)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN2/c1-10(15-8-3-2-7-14)11-5-4-6-12(13)9-11/h4-6,9-10,15H,2-3,8H2,1H3
InChIKeyITLFEEAXLDQDMR-UHFFFAOYSA-N
XLogP3.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489727
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
N-[1-(3-bromophenyl)ethyl]-3-phenylpropan-1-amine
CID 43094769
N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine
CID 104647522
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
CID 81360357
(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
CID 96784164
N-[1-(3-bromophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203840

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)ethylamino]butanenitrile?
The IUPAC name of 4-[1-(3-bromophenyl)ethylamino]butanenitrile (CID 61021299) is 4-[1-(3-bromophenyl)ethylamino]butanenitrile.
What is the SMILES notation for 4-[1-(3-bromophenyl)ethylamino]butanenitrile?
The canonical SMILES for 4-[1-(3-bromophenyl)ethylamino]butanenitrile is CC(NCCCC#N)c1cccc(Br)c1.
What is the InChIKey of 4-[1-(3-bromophenyl)ethylamino]butanenitrile?
The InChIKey is ITLFEEAXLDQDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-10(15-8-3-2-7-14)11-5-4-6-12(13)9-11/h4-6,9-10,15H,2-3,8H2,1H3.
What are the key properties of 4-[1-(3-bromophenyl)ethylamino]butanenitrile?
4-[1-(3-bromophenyl)ethylamino]butanenitrile has a molecular weight of 267.17 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)ethylamino]butanenitrile is sourced from PubChem (CID 61021299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).