2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile

C17H25N3 — CID 102624388

IUPAC2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile
SMILESCCCC1CCCN(c2ccc(N)c(CC#N)c2)CC1
InChIInChI=1S/C17H25N3/c1-2-4-14-5-3-11-20(12-9-14)16-6-7-17(19)15(13-16)8-10-18/h6-7,13-14H,2-5,8-9,11-12,19H2,1H3
InChIKeyJVDKMPGKAXNNQV-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.74
Rot. Bonds4

About 2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile

2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile (PubChem CID 102624388) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile
PubChem CID102624388
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile
SMILESCCCC1CCCN(c2ccc(N)c(CC#N)c2)CC1
InChIInChI=1S/C17H25N3/c1-2-4-14-5-3-11-20(12-9-14)16-6-7-17(19)15(13-16)8-10-18/h6-7,13-14H,2-5,8-9,11-12,19H2,1H3
InChIKeyJVDKMPGKAXNNQV-UHFFFAOYSA-N
XLogP3.74
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile (CID 102624388) is 2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile is CCCC1CCCN(c2ccc(N)c(CC#N)c2)CC1.
What is the InChIKey of 2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile?
The InChIKey is JVDKMPGKAXNNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-2-4-14-5-3-11-20(12-9-14)16-6-7-17(19)15(13-16)8-10-18/h6-7,13-14H,2-5,8-9,11-12,19H2,1H3.
What are the key properties of 2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile?
2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile has a molecular weight of 271.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 102624388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).