4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile

C16H22BrN3 — CID 107797519

IUPAC4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile
SMILESCC(C)N1CCCC(Nc2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C16H22BrN3/c1-12(2)20-8-3-4-15(7-9-20)19-16-10-14(17)6-5-13(16)11-18/h5-6,10,12,15,19H,3-4,7-9H2,1-2H3
InChIKeyUXWRVGRUZSBEJA-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.00
Rot. Bonds3

About 4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile

4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile (PubChem CID 107797519) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile
PubChem CID107797519
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile
SMILESCC(C)N1CCCC(Nc2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C16H22BrN3/c1-12(2)20-8-3-4-15(7-9-20)19-16-10-14(17)6-5-13(16)11-18/h5-6,10,12,15,19H,3-4,7-9H2,1-2H3
InChIKeyUXWRVGRUZSBEJA-UHFFFAOYSA-N
XLogP4.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-chlorophenyl)-1-propan-2-ylazepan-4-amine
CID 65074191
N-(5-bromo-2-fluorophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43555455
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
CID 114901231
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile
CID 107797765
N-(2-bromo-5-chloro-4-methylphenyl)-1-propan-2-ylazepan-4-amine
CID 104722837
3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114900998
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
CID 114905423
N-(4-fluoro-2-methylphenyl)-1-propan-2-ylazepan-4-amine
CID 65072744
N-(5-chloro-2-methylphenyl)-1-propan-2-ylazepan-4-amine
CID 65073026

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile (CID 107797519) is 4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile is CC(C)N1CCCC(Nc2cc(Br)ccc2C#N)CC1.
What is the InChIKey of 4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile?
The InChIKey is UXWRVGRUZSBEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-12(2)20-8-3-4-15(7-9-20)19-16-10-14(17)6-5-13(16)11-18/h5-6,10,12,15,19H,3-4,7-9H2,1-2H3.
What are the key properties of 4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile?
4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile has a molecular weight of 336.28 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile is sourced from PubChem (CID 107797519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).