2-(2-aminobutylamino)-4-methylbenzonitrile

C12H17N3 — CID 63731405

IUPAC2-(2-aminobutylamino)-4-methylbenzonitrile
SMILESCCC(N)CNc1cc(C)ccc1C#N
InChIInChI=1S/C12H17N3/c1-3-11(14)8-15-12-6-9(2)4-5-10(12)7-13/h4-6,11,15H,3,8,14H2,1-2H3
InChIKeyZHPNRTYVJFOXTH-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.02
Rot. Bonds4

About 2-(2-aminobutylamino)-4-methylbenzonitrile

2-(2-aminobutylamino)-4-methylbenzonitrile (PubChem CID 63731405) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-(2-aminobutylamino)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-aminobutylamino)-4-methylbenzonitrile
PubChem CID63731405
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-(2-aminobutylamino)-4-methylbenzonitrile
SMILESCCC(N)CNc1cc(C)ccc1C#N
InChIInChI=1S/C12H17N3/c1-3-11(14)8-15-12-6-9(2)4-5-10(12)7-13/h4-6,11,15H,3,8,14H2,1-2H3
InChIKeyZHPNRTYVJFOXTH-UHFFFAOYSA-N
XLogP2.02
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylbutylamino)-4-methylbenzonitrile
CID 103461763
4-methyl-2-(prop-2-ynylamino)benzonitrile
CID 62307299
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
CID 63732029
4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid
CID 103153828
2-[2-[ethyl(methyl)amino]ethylamino]-4-methylbenzonitrile
CID 62641602
4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 114169420
4-methyl-2-(1-phenylpropylamino)benzonitrile
CID 62305230
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
2-(1-hydroxypropan-2-ylamino)-4-methylbenzonitrile
CID 55135953
2-(cyclohexylmethylamino)-4-methylbenzonitrile
CID 62308973
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzonitrile
CID 62313204
2-(2-aminobutylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79877084

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylamino)-4-methylbenzonitrile?
The IUPAC name of 2-(2-aminobutylamino)-4-methylbenzonitrile (CID 63731405) is 2-(2-aminobutylamino)-4-methylbenzonitrile.
What is the SMILES notation for 2-(2-aminobutylamino)-4-methylbenzonitrile?
The canonical SMILES for 2-(2-aminobutylamino)-4-methylbenzonitrile is CCC(N)CNc1cc(C)ccc1C#N.
What is the InChIKey of 2-(2-aminobutylamino)-4-methylbenzonitrile?
The InChIKey is ZHPNRTYVJFOXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-3-11(14)8-15-12-6-9(2)4-5-10(12)7-13/h4-6,11,15H,3,8,14H2,1-2H3.
What are the key properties of 2-(2-aminobutylamino)-4-methylbenzonitrile?
2-(2-aminobutylamino)-4-methylbenzonitrile has a molecular weight of 203.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylamino)-4-methylbenzonitrile is sourced from PubChem (CID 63731405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).