2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile

C13H19N3 — CID 115499206

IUPAC2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile
SMILESCC(C)CCN(C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C13H19N3/c1-10(2)6-7-16(3)12-4-5-13(15)11(8-12)9-14/h4-5,8,10H,6-7,15H2,1-3H3
InChIKeyXEQVSFNMSKBUAP-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.62
Rot. Bonds4

About 2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile

2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile (PubChem CID 115499206) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile
PubChem CID115499206
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile
SMILESCC(C)CCN(C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C13H19N3/c1-10(2)6-7-16(3)12-4-5-13(15)11(8-12)9-14/h4-5,8,10H,6-7,15H2,1-3H3
InChIKeyXEQVSFNMSKBUAP-UHFFFAOYSA-N
XLogP2.62
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[methyl(2-methylpropyl)amino]benzonitrile
CID 115499082
2-amino-5-[bis(3-methylbutyl)amino]benzonitrile
CID 107869201
4-N-methyl-4-N-(3-methylbutyl)benzene-1,2,4-triamine
CID 106750518
2-amino-5-[2,2-dimethylpropyl(methyl)amino]benzonitrile
CID 115499344
3-(4-amino-3-cyano-N-methylanilino)-N-methylpropanamide
CID 106914203
2-amino-5-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 67884103
4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile
CID 113285627
2-amino-5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzonitrile
CID 105414204
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile
CID 115499199
2-amino-5-[1-(dimethylamino)propan-2-ylamino]benzonitrile
CID 82944887
2-amino-5-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 113323849

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile?
The IUPAC name of 2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile (CID 115499206) is 2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile?
The canonical SMILES for 2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile is CC(C)CCN(C)c1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile?
The InChIKey is XEQVSFNMSKBUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-10(2)6-7-16(3)12-4-5-13(15)11(8-12)9-14/h4-5,8,10H,6-7,15H2,1-3H3.
What are the key properties of 2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile?
2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile is sourced from PubChem (CID 115499206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).