2-(2-amino-5-methylphenyl)-2-methylbutanenitrile

C12H16N2 — CID 130133778

IUPAC2-(2-amino-5-methylphenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1cc(C)ccc1N
InChIInChI=1S/C12H16N2/c1-4-12(3,8-13)10-7-9(2)5-6-11(10)14/h5-7H,4,14H2,1-3H3
InChIKeyUTMSMOUDVZVKKJ-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.77
Rot. Bonds2

About 2-(2-amino-5-methylphenyl)-2-methylbutanenitrile

2-(2-amino-5-methylphenyl)-2-methylbutanenitrile (PubChem CID 130133778) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-(2-amino-5-methylphenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(2-amino-5-methylphenyl)-2-methylbutanenitrile
PubChem CID130133778
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-(2-amino-5-methylphenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1cc(C)ccc1N
InChIInChI=1S/C12H16N2/c1-4-12(3,8-13)10-7-9(2)5-6-11(10)14/h5-7H,4,14H2,1-3H3
InChIKeyUTMSMOUDVZVKKJ-UHFFFAOYSA-N
XLogP2.77
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methylphenyl)-2-methylbutanenitrile?
The IUPAC name of 2-(2-amino-5-methylphenyl)-2-methylbutanenitrile (CID 130133778) is 2-(2-amino-5-methylphenyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(2-amino-5-methylphenyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(2-amino-5-methylphenyl)-2-methylbutanenitrile is CCC(C)(C#N)c1cc(C)ccc1N.
What is the InChIKey of 2-(2-amino-5-methylphenyl)-2-methylbutanenitrile?
The InChIKey is UTMSMOUDVZVKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-4-12(3,8-13)10-7-9(2)5-6-11(10)14/h5-7H,4,14H2,1-3H3.
What are the key properties of 2-(2-amino-5-methylphenyl)-2-methylbutanenitrile?
2-(2-amino-5-methylphenyl)-2-methylbutanenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methylphenyl)-2-methylbutanenitrile is sourced from PubChem (CID 130133778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).