4-(3-bromoanilino)-1-propylazepane-4-carbonitrile

C16H22BrN3 — CID 65075835

IUPAC4-(3-bromoanilino)-1-propylazepane-4-carbonitrile
SMILESCCCN1CCCC(C#N)(Nc2cccc(Br)c2)CC1
InChIInChI=1S/C16H22BrN3/c1-2-9-20-10-4-7-16(13-18,8-11-20)19-15-6-3-5-14(17)12-15/h3,5-6,12,19H,2,4,7-11H2,1H3
InChIKeyXBVZPQBKOJEYOQ-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.02
Rot. Bonds4

About 4-(3-bromoanilino)-1-propylazepane-4-carbonitrile

4-(3-bromoanilino)-1-propylazepane-4-carbonitrile (PubChem CID 65075835) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-(3-bromoanilino)-1-propylazepane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-bromoanilino)-1-propylazepane-4-carbonitrile
PubChem CID65075835
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name4-(3-bromoanilino)-1-propylazepane-4-carbonitrile
SMILESCCCN1CCCC(C#N)(Nc2cccc(Br)c2)CC1
InChIInChI=1S/C16H22BrN3/c1-2-9-20-10-4-7-16(13-18,8-11-20)19-15-6-3-5-14(17)12-15/h3,5-6,12,19H,2,4,7-11H2,1H3
InChIKeyXBVZPQBKOJEYOQ-UHFFFAOYSA-N
XLogP4.02
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile
CID 63464918
1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
CID 65088440
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile
CID 65089898
4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982906
4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile
CID 65075260
1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64755334
4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol
CID 65078059
4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile
CID 54887111
[4-(3-methylanilino)-1-propylazepan-4-yl]methanol
CID 65076521
4-(methylamino)-1-propylpiperidine-4-carbonitrile
CID 28899448
4-(3-methylanilino)-1-propylazepane-4-carboxylic acid
CID 65075650

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-1-propylazepane-4-carbonitrile?
The IUPAC name of 4-(3-bromoanilino)-1-propylazepane-4-carbonitrile (CID 65075835) is 4-(3-bromoanilino)-1-propylazepane-4-carbonitrile.
What is the SMILES notation for 4-(3-bromoanilino)-1-propylazepane-4-carbonitrile?
The canonical SMILES for 4-(3-bromoanilino)-1-propylazepane-4-carbonitrile is CCCN1CCCC(C#N)(Nc2cccc(Br)c2)CC1.
What is the InChIKey of 4-(3-bromoanilino)-1-propylazepane-4-carbonitrile?
The InChIKey is XBVZPQBKOJEYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-2-9-20-10-4-7-16(13-18,8-11-20)19-15-6-3-5-14(17)12-15/h3,5-6,12,19H,2,4,7-11H2,1H3.
What are the key properties of 4-(3-bromoanilino)-1-propylazepane-4-carbonitrile?
4-(3-bromoanilino)-1-propylazepane-4-carbonitrile has a molecular weight of 336.28 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-1-propylazepane-4-carbonitrile is sourced from PubChem (CID 65075835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).