4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile

C13H18N2O — CID 60690539

IUPAC4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
SMILESCOc1cccc(CN(C)CCCC#N)c1
InChIInChI=1S/C13H18N2O/c1-15(9-4-3-8-14)11-12-6-5-7-13(10-12)16-2/h5-7,10H,3-4,9,11H2,1-2H3
InChIKeyJBCGPSBZYYAIBB-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.43
Rot. Bonds6

About 4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile

4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile (PubChem CID 60690539) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
PubChem CID60690539
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
SMILESCOc1cccc(CN(C)CCCC#N)c1
InChIInChI=1S/C13H18N2O/c1-15(9-4-3-8-14)11-12-6-5-7-13(10-12)16-2/h5-7,10H,3-4,9,11H2,1-2H3
InChIKeyJBCGPSBZYYAIBB-UHFFFAOYSA-N
XLogP2.43
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine
CID 62412294
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
N'-[(3-methoxyphenyl)methyl]-N',2,2-trimethylpentane-1,5-diamine
CID 65253981
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313
1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine
CID 55098188
N,N-bis(2-cyanoethyl)-2-(3-methoxyphenyl)acetamide
CID 51185583
1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene
CID 47164741

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile (CID 60690539) is 4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile is COc1cccc(CN(C)CCCC#N)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile?
The InChIKey is JBCGPSBZYYAIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-15(9-4-3-8-14)11-12-6-5-7-13(10-12)16-2/h5-7,10H,3-4,9,11H2,1-2H3.
What are the key properties of 4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile?
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 60690539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).