3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile

C15H22N2 — CID 115254538

IUPAC3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile
SMILESCc1ccc(CN(C)CC(C#N)C(C)C)cc1
InChIInChI=1S/C15H22N2/c1-12(2)15(9-16)11-17(4)10-14-7-5-13(3)6-8-14/h5-8,12,15H,10-11H2,1-4H3
InChIKeySSNQYUAEUKJJBL-UHFFFAOYSA-N
MW230.36 g/mol
LogP3.22
Rot. Bonds5

About 3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile

3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile (PubChem CID 115254538) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile
PubChem CID115254538
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile
SMILESCc1ccc(CN(C)CC(C#N)C(C)C)cc1
InChIInChI=1S/C15H22N2/c1-12(2)15(9-16)11-17(4)10-14-7-5-13(3)6-8-14/h5-8,12,15H,10-11H2,1-4H3
InChIKeySSNQYUAEUKJJBL-UHFFFAOYSA-N
XLogP3.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254547
3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile
CID 115254569
2-(bromomethyl)-N,3-dimethyl-N-[(4-methylphenyl)methyl]butan-1-amine
CID 65011782
2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254681
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254550
3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 60648042
2-[(dibenzylamino)methyl]-3-methylbutanenitrile
CID 131059101
2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
CID 43175002
2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254684
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385
3-methoxy-N-methyl-N-[(4-methylphenyl)methyl]butan-1-amine
CID 123976999
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile (CID 115254538) is 3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile is Cc1ccc(CN(C)CC(C#N)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile?
The InChIKey is SSNQYUAEUKJJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-12(2)15(9-16)11-17(4)10-14-7-5-13(3)6-8-14/h5-8,12,15H,10-11H2,1-4H3.
What are the key properties of 3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile?
3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile has a molecular weight of 230.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile is sourced from PubChem (CID 115254538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).