2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile

C12H16N2O — CID 63326461

IUPAC2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile
SMILESCc1ccc(OCC#N)c(CC(C)N)c1
InChIInChI=1S/C12H16N2O/c1-9-3-4-12(15-6-5-13)11(7-9)8-10(2)14/h3-4,7,10H,6,8,14H2,1-2H3
InChIKeyHGYIRHTVQGZOCN-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.79
Rot. Bonds4

About 2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile

2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile (PubChem CID 63326461) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile
PubChem CID63326461
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile
SMILESCc1ccc(OCC#N)c(CC(C)N)c1
InChIInChI=1S/C12H16N2O/c1-9-3-4-12(15-6-5-13)11(7-9)8-10(2)14/h3-4,7,10H,6,8,14H2,1-2H3
InChIKeyHGYIRHTVQGZOCN-UHFFFAOYSA-N
XLogP1.79
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile 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

1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine
CID 63326075
2-[2-(2-aminopropyl)-4-chlorophenoxy]acetonitrile
CID 60907852
2-[2-(2-aminopropyl)phenoxy]acetonitrile
CID 60907829
1-[2-(methoxymethoxy)-5-methylphenyl]propan-2-amine
CID 65364966
1-[5-methyl-2-(3-methylbutoxy)phenyl]propan-2-amine
CID 55200535
1-[2-[(3,5-dimethylphenyl)methoxy]-5-methylphenyl]propan-2-amine
CID 63325862
2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile
CID 63326558
2-[2-(ethylaminomethyl)-4-methylphenoxy]acetonitrile
CID 63323548
2-[2-(aminomethyl)-5-methylphenoxy]acetonitrile
CID 82503453
ethyl 2-[2-(2-aminopropyl)-4-methylphenoxy]acetate
CID 63326114
1-[2-(cyclobutylmethoxy)-5-methylphenyl]propan-2-amine
CID 65459757
2-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]acetonitrile
CID 60889997

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile?
The IUPAC name of 2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile (CID 63326461) is 2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile?
The canonical SMILES for 2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile is Cc1ccc(OCC#N)c(CC(C)N)c1.
What is the InChIKey of 2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile?
The InChIKey is HGYIRHTVQGZOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-3-4-12(15-6-5-13)11(7-9)8-10(2)14/h3-4,7,10H,6,8,14H2,1-2H3.
What are the key properties of 2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile?
2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile is sourced from PubChem (CID 63326461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).