3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile

C15H16N2O — CID 43215614

IUPAC3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile
SMILESCOc1ccc2ccccc2c1CNCCC#N
InChIInChI=1S/C15H16N2O/c1-18-15-8-7-12-5-2-3-6-13(12)14(15)11-17-10-4-9-16/h2-3,5-8,17H,4,10-11H2,1H3
InChIKeyFXIKMCKSHLRXEK-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.85
Rot. Bonds5

About 3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile

3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile (PubChem CID 43215614) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile
PubChem CID43215614
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile
SMILESCOc1ccc2ccccc2c1CNCCC#N
InChIInChI=1S/C15H16N2O/c1-18-15-8-7-12-5-2-3-6-13(12)14(15)11-17-10-4-9-16/h2-3,5-8,17H,4,10-11H2,1H3
InChIKeyFXIKMCKSHLRXEK-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'}

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Related Compounds

3,3,3-trifluoro-N-[(2-methoxynaphthalen-1-yl)methyl]propan-1-amine
CID 63226555
3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile
CID 78974976
2-(3,4-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]ethanamine
CID 5158918
1-[2-[(2-methoxynaphthalen-1-yl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17295794
N-[(2-methoxynaphthalen-1-yl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584591
1-cyclohexyl-N-[(2-methoxynaphthalen-1-yl)methyl]methanamine
CID 43215559
N-[(2-methoxynaphthalen-1-yl)methyl]-2-methylbutan-1-amine
CID 62693267
N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291658
3-(naphthalen-1-ylmethylamino)propanenitrile
CID 28728133
N-[(2-methoxynaphthalen-1-yl)methyl]-1-thiophen-3-ylmethanamine
CID 60733120
1-(2-methoxynaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719701
N-[(2-methoxynaphthalen-1-yl)methyl]-3-morpholin-4-ylpropan-1-amine chloride
CID 53350960

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile (CID 43215614) is 3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile is COc1ccc2ccccc2c1CNCCC#N.
What is the InChIKey of 3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile?
The InChIKey is FXIKMCKSHLRXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-18-15-8-7-12-5-2-3-6-13(12)14(15)11-17-10-4-9-16/h2-3,5-8,17H,4,10-11H2,1H3.
What are the key properties of 3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile?
3-[(2-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-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile is sourced from PubChem (CID 43215614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).