3-[(3-propoxyphenyl)methylamino]pentanenitrile

C15H22N2O — CID 62646062

IUPAC3-[(3-propoxyphenyl)methylamino]pentanenitrile
SMILESCCCOc1cccc(CNC(CC)CC#N)c1
InChIInChI=1S/C15H22N2O/c1-3-10-18-15-7-5-6-13(11-15)12-17-14(4-2)8-9-16/h5-7,11,14,17H,3-4,8,10,12H2,1-2H3
InChIKeyHNSVFKAPWLKQLN-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.26
Rot. Bonds8

About 3-[(3-propoxyphenyl)methylamino]pentanenitrile

3-[(3-propoxyphenyl)methylamino]pentanenitrile (PubChem CID 62646062) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-[(3-propoxyphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(3-propoxyphenyl)methylamino]pentanenitrile
PubChem CID62646062
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-[(3-propoxyphenyl)methylamino]pentanenitrile
SMILESCCCOc1cccc(CNC(CC)CC#N)c1
InChIInChI=1S/C15H22N2O/c1-3-10-18-15-7-5-6-13(11-15)12-17-14(4-2)8-9-16/h5-7,11,14,17H,3-4,8,10,12H2,1-2H3
InChIKeyHNSVFKAPWLKQLN-UHFFFAOYSA-N
XLogP3.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3-propoxyphenyl)methylamino]pentanenitrile 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

3-[(3-propoxyphenyl)methylamino]pentan-1-ol
CID 115644712
N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine
CID 114160786
4-methyl-2-[(3-propoxyphenyl)methylamino]pentan-1-ol
CID 61247010
3-(naphthalen-2-ylmethylamino)pentanenitrile
CID 55101550
1-phenyl-N-[(3-propoxyphenyl)methyl]propan-1-amine
CID 54848596
1-N-methyl-2-N-[(3-propoxyphenyl)methyl]propane-1,2-diamine
CID 113407229
(2R)-2-[(3-ethoxyphenyl)methylamino]butan-1-ol
CID 40727274
4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
CID 60957812
1-(4-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60958113
(1R)-1-(4-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 81347368
2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile
CID 114160914
2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile
CID 141318106

Frequently Asked Questions

What is the IUPAC name of 3-[(3-propoxyphenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(3-propoxyphenyl)methylamino]pentanenitrile (CID 62646062) is 3-[(3-propoxyphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(3-propoxyphenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(3-propoxyphenyl)methylamino]pentanenitrile is CCCOc1cccc(CNC(CC)CC#N)c1.
What is the InChIKey of 3-[(3-propoxyphenyl)methylamino]pentanenitrile?
The InChIKey is HNSVFKAPWLKQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-10-18-15-7-5-6-13(11-15)12-17-14(4-2)8-9-16/h5-7,11,14,17H,3-4,8,10,12H2,1-2H3.
What are the key properties of 3-[(3-propoxyphenyl)methylamino]pentanenitrile?
3-[(3-propoxyphenyl)methylamino]pentanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propoxyphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 62646062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).