2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile

C15H22N2O — CID 116946160

IUPAC2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
SMILESCCC(C#N)C(N)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C15H22N2O/c1-5-11(9-16)15(17)12-6-7-14(18-4)13(8-12)10(2)3/h6-8,10-11,15H,5,17H2,1-4H3
InChIKeyMRMCJGZDESNBAN-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.37
Rot. Bonds5

About 2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile

2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile (PubChem CID 116946160) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
PubChem CID116946160
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
SMILESCCC(C#N)C(N)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C15H22N2O/c1-5-11(9-16)15(17)12-6-7-14(18-4)13(8-12)10(2)3/h6-8,10-11,15H,5,17H2,1-4H3
InChIKeyMRMCJGZDESNBAN-UHFFFAOYSA-N
XLogP3.37
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile
CID 116960530
2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile
CID 116946154
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]butanenitrile
CID 116946182
2-[amino-(4-butan-2-ylphenyl)methyl]butanenitrile
CID 116946153
2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116931503
2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
CID 82115825
2-amino-2-(4-methoxy-3-propan-2-ylphenyl)ethanol
CID 82077843
3-(dimethylamino)-3-(4-methoxy-3-propan-2-ylphenyl)propanenitrile
CID 116909895
4-amino-4-(4-methoxy-3-propan-2-ylphenyl)-3-methylbutanoic acid
CID 116938153
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844
1-(4-methoxy-3-propan-2-ylphenyl)-2-methylsulfanylethanamine
CID 116830269
2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960515

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile?
The IUPAC name of 2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile (CID 116946160) is 2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile.
What is the SMILES notation for 2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile?
The canonical SMILES for 2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile is CCC(C#N)C(N)c1ccc(OC)c(C(C)C)c1.
What is the InChIKey of 2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile?
The InChIKey is MRMCJGZDESNBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-5-11(9-16)15(17)12-6-7-14(18-4)13(8-12)10(2)3/h6-8,10-11,15H,5,17H2,1-4H3.
What are the key properties of 2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile?
2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile is sourced from PubChem (CID 116946160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).