2-amino-3-(4-propylazepan-1-yl)benzonitrile

C16H23N3 — CID 104716806

IUPAC2-amino-3-(4-propylazepan-1-yl)benzonitrile
SMILESCCCC1CCCN(c2cccc(C#N)c2N)CC1
InChIInChI=1S/C16H23N3/c1-2-5-13-6-4-10-19(11-9-13)15-8-3-7-14(12-17)16(15)18/h3,7-8,13H,2,4-6,9-11,18H2,1H3
InChIKeyKBRNUVXYSYJZFQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.55
Rot. Bonds3

About 2-amino-3-(4-propylazepan-1-yl)benzonitrile

2-amino-3-(4-propylazepan-1-yl)benzonitrile (PubChem CID 104716806) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-amino-3-(4-propylazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(4-propylazepan-1-yl)benzonitrile
PubChem CID104716806
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-amino-3-(4-propylazepan-1-yl)benzonitrile
SMILESCCCC1CCCN(c2cccc(C#N)c2N)CC1
InChIInChI=1S/C16H23N3/c1-2-5-13-6-4-10-19(11-9-13)15-8-3-7-14(12-17)16(15)18/h3,7-8,13H,2,4-6,9-11,18H2,1H3
InChIKeyKBRNUVXYSYJZFQ-UHFFFAOYSA-N
XLogP3.55
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-ethylpiperidin-1-yl)benzonitrile
CID 104716432
3-amino-2-(4-propylazepan-1-yl)pyridine-4-carbonitrile
CID 82812738
2-(4-butylpiperidin-1-yl)benzonitrile
CID 18726974
2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile
CID 113444673
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
2-methyl-4-(4-propylazepan-1-yl)benzonitrile
CID 81282500
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile
CID 104716729
2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide
CID 79519405
3-fluoro-2-(4-propylazepan-1-yl)aniline
CID 112740498
2-amino-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 104716921
1-[2-fluoro-6-(4-propylazepan-1-yl)phenyl]ethanone
CID 62076817

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-propylazepan-1-yl)benzonitrile?
The IUPAC name of 2-amino-3-(4-propylazepan-1-yl)benzonitrile (CID 104716806) is 2-amino-3-(4-propylazepan-1-yl)benzonitrile.
What is the SMILES notation for 2-amino-3-(4-propylazepan-1-yl)benzonitrile?
The canonical SMILES for 2-amino-3-(4-propylazepan-1-yl)benzonitrile is CCCC1CCCN(c2cccc(C#N)c2N)CC1.
What is the InChIKey of 2-amino-3-(4-propylazepan-1-yl)benzonitrile?
The InChIKey is KBRNUVXYSYJZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-2-5-13-6-4-10-19(11-9-13)15-8-3-7-14(12-17)16(15)18/h3,7-8,13H,2,4-6,9-11,18H2,1H3.
What are the key properties of 2-amino-3-(4-propylazepan-1-yl)benzonitrile?
2-amino-3-(4-propylazepan-1-yl)benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-propylazepan-1-yl)benzonitrile is sourced from PubChem (CID 104716806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).