4-amino-3-(2-methylpropyl)benzonitrile

C11H14N2 — CID 146318653

IUPAC4-amino-3-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(C#N)ccc1N
InChIInChI=1S/C11H14N2/c1-8(2)5-10-6-9(7-12)3-4-11(10)13/h3-4,6,8H,5,13H2,1-2H3
InChIKeyJCWHFIPFLMYRSO-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.34
Rot. Bonds2

About 4-amino-3-(2-methylpropyl)benzonitrile

4-amino-3-(2-methylpropyl)benzonitrile (PubChem CID 146318653) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-amino-3-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(2-methylpropyl)benzonitrile
PubChem CID146318653
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-amino-3-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(C#N)ccc1N
InChIInChI=1S/C11H14N2/c1-8(2)5-10-6-9(7-12)3-4-11(10)13/h3-4,6,8H,5,13H2,1-2H3
InChIKeyJCWHFIPFLMYRSO-UHFFFAOYSA-N
XLogP2.34
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropyl)benzene-1,4-dicarbonitrile
CID 86195160
methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
CID 171238118
4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile
CID 148894337
4-amino-3-butylbenzonitrile
CID 165437908
4-amino-3-methylbenzonitrile
CID 7010316
4-amino-3-(3-chloro-2-oxopropyl)benzonitrile
CID 131010229
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
4-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
CID 57059839
3-(2-methylpropyl)benzonitrile
CID 19024755
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
6-amino-5-(2-methylpropyl)pyridine-3-carbonitrile;1,1-difluoroprop-1-ene
CID 177217180
4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
CID 104711503

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-methylpropyl)benzonitrile?
The IUPAC name of 4-amino-3-(2-methylpropyl)benzonitrile (CID 146318653) is 4-amino-3-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 4-amino-3-(2-methylpropyl)benzonitrile?
The canonical SMILES for 4-amino-3-(2-methylpropyl)benzonitrile is CC(C)Cc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-(2-methylpropyl)benzonitrile?
The InChIKey is JCWHFIPFLMYRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-8(2)5-10-6-9(7-12)3-4-11(10)13/h3-4,6,8H,5,13H2,1-2H3.
What are the key properties of 4-amino-3-(2-methylpropyl)benzonitrile?
4-amino-3-(2-methylpropyl)benzonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 146318653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).