2-(3-methoxyanilino)-4-methylpentanenitrile

C13H18N2O — CID 60990472

IUPAC2-(3-methoxyanilino)-4-methylpentanenitrile
SMILESCOc1cccc(NC(C#N)CC(C)C)c1
InChIInChI=1S/C13H18N2O/c1-10(2)7-12(9-14)15-11-5-4-6-13(8-11)16-3/h4-6,8,10,12,15H,7H2,1-3H3
InChIKeyVUUWAMMVFAFODH-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.05
Rot. Bonds5

About 2-(3-methoxyanilino)-4-methylpentanenitrile

2-(3-methoxyanilino)-4-methylpentanenitrile (PubChem CID 60990472) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(3-methoxyanilino)-4-methylpentanenitrile
PubChem CID60990472
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(3-methoxyanilino)-4-methylpentanenitrile
SMILESCOc1cccc(NC(C#N)CC(C)C)c1
InChIInChI=1S/C13H18N2O/c1-10(2)7-12(9-14)15-11-5-4-6-13(8-11)16-3/h4-6,8,10,12,15H,7H2,1-3H3
InChIKeyVUUWAMMVFAFODH-UHFFFAOYSA-N
XLogP3.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-2-(3-methoxyanilino)pentanenitrile
CID 61318903
3-cyano-N,N-diethyl-3-(3-methoxyanilino)propanamide
CID 66431284
2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
2-(3,4-dimethylanilino)-4-methylpentanenitrile
CID 82127096
N-hexan-3-yl-3-methoxyaniline
CID 115916725
tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate
CID 102730605
3-methoxy-N-[(2S,3S)-3-methylpentan-2-yl]aniline
CID 28548125
N-(1-cyclopropylethyl)-3-methoxyaniline
CID 43196364
3-methoxy-N-(1-methylsulfanylpropan-2-yl)aniline
CID 68822883
3-methoxy-N-[(3S)-2-methylpentan-3-yl]aniline
CID 93283290
2-ethyl-2-(3-methoxyanilino)-3-methylbutanenitrile
CID 54886890
3-(3-methoxyanilino)-3-phenylpropanenitrile
CID 62779366

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-4-methylpentanenitrile?
The IUPAC name of 2-(3-methoxyanilino)-4-methylpentanenitrile (CID 60990472) is 2-(3-methoxyanilino)-4-methylpentanenitrile.
What is the SMILES notation for 2-(3-methoxyanilino)-4-methylpentanenitrile?
The canonical SMILES for 2-(3-methoxyanilino)-4-methylpentanenitrile is COc1cccc(NC(C#N)CC(C)C)c1.
What is the InChIKey of 2-(3-methoxyanilino)-4-methylpentanenitrile?
The InChIKey is VUUWAMMVFAFODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(2)7-12(9-14)15-11-5-4-6-13(8-11)16-3/h4-6,8,10,12,15H,7H2,1-3H3.
What are the key properties of 2-(3-methoxyanilino)-4-methylpentanenitrile?
2-(3-methoxyanilino)-4-methylpentanenitrile has a molecular weight of 218.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-4-methylpentanenitrile is sourced from PubChem (CID 60990472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).