2-(3-pyrrolidin-1-ylpropylamino)benzonitrile

C14H19N3 — CID 23324083

IUPAC2-(3-pyrrolidin-1-ylpropylamino)benzonitrile
SMILESN#Cc1ccccc1NCCCN1CCCC1
InChIInChI=1S/C14H19N3/c15-12-13-6-1-2-7-14(13)16-8-5-11-17-9-3-4-10-17/h1-2,6-7,16H,3-5,8-11H2
InChIKeyRHIGRDPNRYJLDA-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.46
Rot. Bonds5

About 2-(3-pyrrolidin-1-ylpropylamino)benzonitrile

2-(3-pyrrolidin-1-ylpropylamino)benzonitrile (PubChem CID 23324083) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylpropylamino)benzonitrile
PubChem CID23324083
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-(3-pyrrolidin-1-ylpropylamino)benzonitrile
SMILESN#Cc1ccccc1NCCCN1CCCC1
InChIInChI=1S/C14H19N3/c15-12-13-6-1-2-7-14(13)16-8-5-11-17-9-3-4-10-17/h1-2,6-7,16H,3-5,8-11H2
InChIKeyRHIGRDPNRYJLDA-UHFFFAOYSA-N
XLogP2.46
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-pyrrolidin-1-ylpropylamino)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
CID 104716677
2-amino-3-(3-morpholin-4-ylpropylamino)benzonitrile
CID 104716278
2-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 54961011
2-(3-aminopropylamino)benzonitrile
CID 62269856
2-cyano-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 61061706
2-(dodecylamino)benzonitrile
CID 63488308
2-(5-aminopentylamino)benzonitrile
CID 164917879
2-(3-phenylpropylamino)benzonitrile
CID 28580856
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile
CID 115574138
2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile
CID 81303360
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013
2-[2-(2-oxo-1-pyridinyl)ethylamino]benzonitrile
CID 82897285

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-ylpropylamino)benzonitrile?
The IUPAC name of 2-(3-pyrrolidin-1-ylpropylamino)benzonitrile (CID 23324083) is 2-(3-pyrrolidin-1-ylpropylamino)benzonitrile.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylpropylamino)benzonitrile?
The canonical SMILES for 2-(3-pyrrolidin-1-ylpropylamino)benzonitrile is N#Cc1ccccc1NCCCN1CCCC1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylpropylamino)benzonitrile?
The InChIKey is RHIGRDPNRYJLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c15-12-13-6-1-2-7-14(13)16-8-5-11-17-9-3-4-10-17/h1-2,6-7,16H,3-5,8-11H2.
What are the key properties of 2-(3-pyrrolidin-1-ylpropylamino)benzonitrile?
2-(3-pyrrolidin-1-ylpropylamino)benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-ylpropylamino)benzonitrile is sourced from PubChem (CID 23324083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).