2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile

C13H18N2 — CID 82076657

IUPAC2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile
SMILESCc1ccc(C)c(CCC(C)(N)C#N)c1
InChIInChI=1S/C13H18N2/c1-10-4-5-11(2)12(8-10)6-7-13(3,15)9-14/h4-5,8H,6-7,15H2,1-3H3
InChIKeyYKRTWENVJRDNCH-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.48
Rot. Bonds3

About 2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile

2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile (PubChem CID 82076657) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile
PubChem CID82076657
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile
SMILESCc1ccc(C)c(CCC(C)(N)C#N)c1
InChIInChI=1S/C13H18N2/c1-10-4-5-11(2)12(8-10)6-7-13(3,15)9-14/h4-5,8H,6-7,15H2,1-3H3
InChIKeyYKRTWENVJRDNCH-UHFFFAOYSA-N
XLogP2.48
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[2-(2,5-dimethylphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136100
5-(2,5-dimethylphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine
CID 65304461
(3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile
CID 131182474
2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
2-(2-chloroethyl)-1,4-dimethylbenzene
CID 53403519
2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile
CID 115254611
5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile
CID 135300980
2-N-[2-(2,5-dimethylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115132235
1-(2,5-dimethylphenyl)-2-(4-methylphenyl)propan-2-amine
CID 61482079
2-amino-4-(4-hydroxyphenyl)-2-methylbutanenitrile
CID 16791985
2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid
CID 172786779
N-[4-(2,5-dimethylphenyl)-2,2-dimethylbutyl]cyclopropanamine
CID 65308480

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile?
The IUPAC name of 2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile (CID 82076657) is 2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile?
The canonical SMILES for 2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile is Cc1ccc(C)c(CCC(C)(N)C#N)c1.
What is the InChIKey of 2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile?
The InChIKey is YKRTWENVJRDNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-10-4-5-11(2)12(8-10)6-7-13(3,15)9-14/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of 2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile?
2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile is sourced from PubChem (CID 82076657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).