3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile

C13H18N2 — CID 61360593

IUPAC3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
SMILESCc1ccccc1CN(C)C(C)CC#N
InChIInChI=1S/C13H18N2/c1-11-6-4-5-7-13(11)10-15(3)12(2)8-9-14/h4-7,12H,8,10H2,1-3H3
InChIKeyPBVVVFMLLKZNHN-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.73
Rot. Bonds4

About 3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile

3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile (PubChem CID 61360593) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
PubChem CID61360593
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
SMILESCc1ccccc1CN(C)C(C)CC#N
InChIInChI=1S/C13H18N2/c1-11-6-4-5-7-13(11)10-15(3)12(2)8-9-14/h4-7,12H,8,10H2,1-3H3
InChIKeyPBVVVFMLLKZNHN-UHFFFAOYSA-N
XLogP2.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyanopropan-2-yl)-N-methyl-2-(2-methylphenyl)acetamide
CID 63224539
4-N-methyl-4-N-[(2-methylphenyl)methyl]pentane-2,4-diamine
CID 64706789
3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile
CID 79235555
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
3-N-methyl-3-N-[(2-methylphenyl)methyl]butane-2,3-diamine
CID 61411459
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
1-N,4-N-dimethyl-4-N-[(2-methylphenyl)methyl]pentane-1,4-diamine
CID 62462960
3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile
CID 63225258
4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile
CID 570616
1-N-tert-butyl-3-N-methyl-3-N-[(2-methylphenyl)methyl]butane-1,3-diamine
CID 55072438
3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile
CID 63223887
3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile
CID 112631310

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile?
The IUPAC name of 3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile (CID 61360593) is 3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile.
What is the SMILES notation for 3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile?
The canonical SMILES for 3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile is Cc1ccccc1CN(C)C(C)CC#N.
What is the InChIKey of 3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile?
The InChIKey is PBVVVFMLLKZNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-11-6-4-5-7-13(11)10-15(3)12(2)8-9-14/h4-7,12H,8,10H2,1-3H3.
What are the key properties of 3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile?
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile is sourced from PubChem (CID 61360593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).