2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile

C15H22N2 — CID 115253887

IUPAC2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)Cc1cc(C)ccc1C
InChIInChI=1S/C15H22N2/c1-5-14(9-16)10-17(4)11-15-8-12(2)6-7-13(15)3/h6-8,14H,5,10-11H2,1-4H3
InChIKeyIHHMAOZQZDSYBY-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.29
Rot. Bonds5

About 2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile

2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile (PubChem CID 115253887) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile
PubChem CID115253887
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)Cc1cc(C)ccc1C
InChIInChI=1S/C15H22N2/c1-5-14(9-16)10-17(4)11-15-8-12(2)6-7-13(15)3/h6-8,14H,5,10-11H2,1-4H3
InChIKeyIHHMAOZQZDSYBY-UHFFFAOYSA-N
XLogP3.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[methyl-[(2,4,5-trimethylphenyl)methyl]amino]methyl]butanenitrile
CID 115253935
N'-[(2,5-dimethylphenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251540
1-[(2,5-dimethylphenyl)methyl-methylamino]propan-2-ol
CID 62333578
2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile
CID 115253986
2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile
CID 115253889
2-[[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methyl]butanenitrile
CID 115254132
2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutan-1-ol
CID 115252120
N-[(2,5-dimethylphenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 115202638
[(2,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228030
[(2,5-dimethylphenyl)methyl-methylamino]methanol
CID 115229092
N-(2-cyanopropyl)-2-(2,5-dimethylphenyl)-N-methylacetamide
CID 62539504
2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile
CID 115253947

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile?
The IUPAC name of 2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile (CID 115253887) is 2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile is CCC(C#N)CN(C)Cc1cc(C)ccc1C.
What is the InChIKey of 2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile?
The InChIKey is IHHMAOZQZDSYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-5-14(9-16)10-17(4)11-15-8-12(2)6-7-13(15)3/h6-8,14H,5,10-11H2,1-4H3.
What are the key properties of 2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile?
2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile has a molecular weight of 230.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile is sourced from PubChem (CID 115253887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).