4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile

C15H20BrN3 — CID 82809933

IUPAC4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
SMILESN#Cc1ccc(NCCN2CCCCCC2)c(Br)c1
InChIInChI=1S/C15H20BrN3/c16-14-11-13(12-17)5-6-15(14)18-7-10-19-8-3-1-2-4-9-19/h5-6,11,18H,1-4,7-10H2
InChIKeyJVIXAMFREDBYKP-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.61
Rot. Bonds4

About 4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile

4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile (PubChem CID 82809933) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
PubChem CID82809933
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
SMILESN#Cc1ccc(NCCN2CCCCCC2)c(Br)c1
InChIInChI=1S/C15H20BrN3/c16-14-11-13(12-17)5-6-15(14)18-7-10-19-8-3-1-2-4-9-19/h5-6,11,18H,1-4,7-10H2
InChIKeyJVIXAMFREDBYKP-UHFFFAOYSA-N
XLogP3.61
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
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3-bromo-4-(propylamino)benzonitrile
CID 43722910
N-[2-(azocan-1-yl)ethyl]-2-bromoaniline
CID 55194723
3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104973065
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile
CID 115777416
3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 82809732

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile?
The IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile (CID 82809933) is 4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile?
The canonical SMILES for 4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile is N#Cc1ccc(NCCN2CCCCCC2)c(Br)c1.
What is the InChIKey of 4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile?
The InChIKey is JVIXAMFREDBYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c16-14-11-13(12-17)5-6-15(14)18-7-10-19-8-3-1-2-4-9-19/h5-6,11,18H,1-4,7-10H2.
What are the key properties of 4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile?
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile is sourced from PubChem (CID 82809933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).