3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile

C14H20N2 — CID 115230986

IUPAC3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile
SMILESCc1cc(C)c(CN(C)CCC#N)cc1C
InChIInChI=1S/C14H20N2/c1-11-8-13(3)14(9-12(11)2)10-16(4)7-5-6-15/h8-9H,5,7,10H2,1-4H3
InChIKeyJJJSIBQKJFDCDA-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.96
Rot. Bonds4

About 3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile

3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile (PubChem CID 115230986) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile
PubChem CID115230986
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile
SMILESCc1cc(C)c(CN(C)CCC#N)cc1C
InChIInChI=1S/C14H20N2/c1-11-8-13(3)14(9-12(11)2)10-16(4)7-5-6-15/h8-9H,5,7,10H2,1-4H3
InChIKeyJJJSIBQKJFDCDA-UHFFFAOYSA-N
XLogP2.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile
CID 115231827
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970
4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
CID 115231812
3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile
CID 115231209
2-[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]acetonitrile
CID 115131382
3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile
CID 115230987
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
2-[[methyl-[(2,4,5-trimethylphenyl)methyl]amino]methyl]butanenitrile
CID 115253935
3-[methyl-[(2,4,6-trimethoxyphenyl)methyl]amino]propanenitrile
CID 115231000
3-[(3,5-difluorophenyl)methyl-methylamino]propanenitrile
CID 115879627
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
CID 114078387

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile (CID 115230986) is 3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile is Cc1cc(C)c(CN(C)CCC#N)cc1C.
What is the InChIKey of 3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile?
The InChIKey is JJJSIBQKJFDCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-11-8-13(3)14(9-12(11)2)10-16(4)7-5-6-15/h8-9H,5,7,10H2,1-4H3.
What are the key properties of 3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile?
3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile has a molecular weight of 216.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile is sourced from PubChem (CID 115230986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).