4-(1-methoxyethyl)benzene-1,3-diamine

C9H14N2O — CID 70601773

IUPAC4-(1-methoxyethyl)benzene-1,3-diamine
SMILESCOC(C)c1ccc(N)cc1N
InChIInChI=1S/C9H14N2O/c1-6(12-2)8-4-3-7(10)5-9(8)11/h3-6H,10-11H2,1-2H3
InChIKeyLCLLTIOPAWTHIQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds2

About 4-(1-methoxyethyl)benzene-1,3-diamine

4-(1-methoxyethyl)benzene-1,3-diamine (PubChem CID 70601773) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-(1-methoxyethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(1-methoxyethyl)benzene-1,3-diamine
PubChem CID70601773
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-(1-methoxyethyl)benzene-1,3-diamine
SMILESCOC(C)c1ccc(N)cc1N
InChIInChI=1S/C9H14N2O/c1-6(12-2)8-4-3-7(10)5-9(8)11/h3-6H,10-11H2,1-2H3
InChIKeyLCLLTIOPAWTHIQ-UHFFFAOYSA-N
XLogP1.56
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-methoxyethyl)benzene-1,3-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxyethyl)benzene-1,3-diamine?
The IUPAC name of 4-(1-methoxyethyl)benzene-1,3-diamine (CID 70601773) is 4-(1-methoxyethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-(1-methoxyethyl)benzene-1,3-diamine?
The canonical SMILES for 4-(1-methoxyethyl)benzene-1,3-diamine is COC(C)c1ccc(N)cc1N.
What is the InChIKey of 4-(1-methoxyethyl)benzene-1,3-diamine?
The InChIKey is LCLLTIOPAWTHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6(12-2)8-4-3-7(10)5-9(8)11/h3-6H,10-11H2,1-2H3.
What are the key properties of 4-(1-methoxyethyl)benzene-1,3-diamine?
4-(1-methoxyethyl)benzene-1,3-diamine has a molecular weight of 166.22 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxyethyl)benzene-1,3-diamine is sourced from PubChem (CID 70601773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).