2-[2-phenylethyl(propyl)amino]acetonitrile

C13H18N2 — CID 55206924

IUPAC2-[2-phenylethyl(propyl)amino]acetonitrile
SMILESCCCN(CC#N)CCc1ccccc1
InChIInChI=1S/C13H18N2/c1-2-10-15(12-9-14)11-8-13-6-4-3-5-7-13/h3-7H,2,8,10-12H2,1H3
InChIKeyXMFSNSLBBPCLME-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.46
Rot. Bonds6

About 2-[2-phenylethyl(propyl)amino]acetonitrile

2-[2-phenylethyl(propyl)amino]acetonitrile (PubChem CID 55206924) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-[2-phenylethyl(propyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[2-phenylethyl(propyl)amino]acetonitrile
PubChem CID55206924
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-[2-phenylethyl(propyl)amino]acetonitrile
SMILESCCCN(CC#N)CCc1ccccc1
InChIInChI=1S/C13H18N2/c1-2-10-15(12-9-14)11-8-13-6-4-3-5-7-13/h3-7H,2,8,10-12H2,1H3
InChIKeyXMFSNSLBBPCLME-UHFFFAOYSA-N
XLogP2.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-phenylethyl(propyl)amino]acetonitrile 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-[ethyl(2-phenylethyl)amino]acetonitrile
CID 60970456
2-[octyl(2-phenylethyl)amino]acetonitrile
CID 4554357
2-[propyl(2-pyridin-4-ylethyl)amino]acetonitrile
CID 55207049
2-[propyl(2-pyridin-3-ylethyl)amino]acetonitrile
CID 63264561
N-[2-(4-chlorophenyl)ethyl]-N-(2-phenylethyl)propan-1-amine
CID 11370098
2,2-dimethyl-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 67814456
15-phenyl-N,N-dipropylpentadecan-1-amine;hydrate
CID 173447970
acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243203
N,N-dibenzylpropan-1-amine
CID 10840212
3-[2-methoxyethyl(2-phenylethyl)amino]propanenitrile
CID 62050074
N-ethyl-N-(2-phenylethyl)heptan-1-amine
CID 59678043
2-[benzyl(trimethylsilylmethyl)amino]acetonitrile
CID 560960

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylethyl(propyl)amino]acetonitrile?
The IUPAC name of 2-[2-phenylethyl(propyl)amino]acetonitrile (CID 55206924) is 2-[2-phenylethyl(propyl)amino]acetonitrile.
What is the SMILES notation for 2-[2-phenylethyl(propyl)amino]acetonitrile?
The canonical SMILES for 2-[2-phenylethyl(propyl)amino]acetonitrile is CCCN(CC#N)CCc1ccccc1.
What is the InChIKey of 2-[2-phenylethyl(propyl)amino]acetonitrile?
The InChIKey is XMFSNSLBBPCLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-10-15(12-9-14)11-8-13-6-4-3-5-7-13/h3-7H,2,8,10-12H2,1H3.
What are the key properties of 2-[2-phenylethyl(propyl)amino]acetonitrile?
2-[2-phenylethyl(propyl)amino]acetonitrile has a molecular weight of 202.30 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylethyl(propyl)amino]acetonitrile is sourced from PubChem (CID 55206924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).