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

C13H18N2 — CID 116946394

IUPAC2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile
SMILESCc1cccc(C(N)C(C#N)C(C)C)c1
InChIInChI=1S/C13H18N2/c1-9(2)12(8-14)13(15)11-6-4-5-10(3)7-11/h4-7,9,12-13H,15H2,1-3H3
InChIKeyPXESYQOZHQHSHH-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.79
Rot. Bonds3

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

2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile (PubChem CID 116946394) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile
PubChem CID116946394
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile
SMILESCc1cccc(C(N)C(C#N)C(C)C)c1
InChIInChI=1S/C13H18N2/c1-9(2)12(8-14)13(15)11-6-4-5-10(3)7-11/h4-7,9,12-13H,15H2,1-3H3
InChIKeyPXESYQOZHQHSHH-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-methyl-1-(3-methylphenyl)propan-1-amine
CID 45072365
2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946402
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
1-(3-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 116945810
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate
CID 116946100
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol
CID 171269761
(1R)-2,2-dimethyl-1-(3-methylphenyl)propan-1-amine
CID 93312698
(1R,2R)-1-(3-methylphenyl)propane-1,2-diol
CID 134966873
1-(1-hydroperoxyethyl)-3-methylbenzene
CID 131858292
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile (CID 116946394) is 2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile is Cc1cccc(C(N)C(C#N)C(C)C)c1.
What is the InChIKey of 2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile?
The InChIKey is PXESYQOZHQHSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-9(2)12(8-14)13(15)11-6-4-5-10(3)7-11/h4-7,9,12-13H,15H2,1-3H3.
What are the key properties of 2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile?
2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116946394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).