3-amino-4-[methyl(propyl)amino]benzonitrile

C11H15N3 — CID 43518165

IUPAC3-amino-4-[methyl(propyl)amino]benzonitrile
SMILESCCCN(C)c1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3/c1-3-6-14(2)11-5-4-9(8-12)7-10(11)13/h4-5,7H,3,6,13H2,1-2H3
InChIKeyXXKIHAWHLRQWFN-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.99
Rot. Bonds3

About 3-amino-4-[methyl(propyl)amino]benzonitrile

3-amino-4-[methyl(propyl)amino]benzonitrile (PubChem CID 43518165) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-amino-4-[methyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[methyl(propyl)amino]benzonitrile
PubChem CID43518165
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name3-amino-4-[methyl(propyl)amino]benzonitrile
SMILESCCCN(C)c1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3/c1-3-6-14(2)11-5-4-9(8-12)7-10(11)13/h4-5,7H,3,6,13H2,1-2H3
InChIKeyXXKIHAWHLRQWFN-UHFFFAOYSA-N
XLogP1.99
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.99
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

3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 79850532
3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707
3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile
CID 115127506
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
2-(2-amino-4-cyano-N-methylanilino)-N-methylacetamide
CID 43518183
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112656900
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile
CID 126500136
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116
2-(2-amino-4-cyano-N-methylanilino)-N-cyclopropylacetamide
CID 43577880

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(propyl)amino]benzonitrile?
The IUPAC name of 3-amino-4-[methyl(propyl)amino]benzonitrile (CID 43518165) is 3-amino-4-[methyl(propyl)amino]benzonitrile.
What is the SMILES notation for 3-amino-4-[methyl(propyl)amino]benzonitrile?
The canonical SMILES for 3-amino-4-[methyl(propyl)amino]benzonitrile is CCCN(C)c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[methyl(propyl)amino]benzonitrile?
The InChIKey is XXKIHAWHLRQWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-3-6-14(2)11-5-4-9(8-12)7-10(11)13/h4-5,7H,3,6,13H2,1-2H3.
What are the key properties of 3-amino-4-[methyl(propyl)amino]benzonitrile?
3-amino-4-[methyl(propyl)amino]benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(propyl)amino]benzonitrile is sourced from PubChem (CID 43518165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).