3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile

C15H16N2O — CID 78974976

IUPAC3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile
SMILESCOc1ccc(CNCCC#N)c2ccccc12
InChIInChI=1S/C15H16N2O/c1-18-15-8-7-12(11-17-10-4-9-16)13-5-2-3-6-14(13)15/h2-3,5-8,17H,4,10-11H2,1H3
InChIKeyNHWGZUABBDESIK-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.85
Rot. Bonds5

About 3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile

3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile (PubChem CID 78974976) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile
PubChem CID78974976
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile
SMILESCOc1ccc(CNCCC#N)c2ccccc12
InChIInChI=1S/C15H16N2O/c1-18-15-8-7-12(11-17-10-4-9-16)13-5-2-3-6-14(13)15/h2-3,5-8,17H,4,10-11H2,1H3
InChIKeyNHWGZUABBDESIK-UHFFFAOYSA-N
XLogP2.85
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile 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-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile
CID 43215614
3-(naphthalen-1-ylmethylamino)propanenitrile
CID 28728133
2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
N-[2-[(4-methoxynaphthalen-1-yl)methylamino]ethyl]acetamide
CID 78974984
3-[(4-methoxynaphthalen-1-yl)methylamino]-N-methylpropanamide
CID 78998463
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
2-imidazol-1-yl-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine
CID 78975055
3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
CID 28728331
2-(2-fluorophenyl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 17367744
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
CID 115131002
N-[(4-methoxynaphthalen-1-yl)methyl]-1-pyridazin-3-ylmethanamine
CID 106834065

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile (CID 78974976) is 3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile is COc1ccc(CNCCC#N)c2ccccc12.
What is the InChIKey of 3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile?
The InChIKey is NHWGZUABBDESIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-18-15-8-7-12(11-17-10-4-9-16)13-5-2-3-6-14(13)15/h2-3,5-8,17H,4,10-11H2,1H3.
What are the key properties of 3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile?
3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile has a molecular weight of 240.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile is sourced from PubChem (CID 78974976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).