2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine

C17H22N2O — CID 62936282

IUPAC2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine
SMILESCCN(CCCOc1ccccc1)c1ccccc1N
InChIInChI=1S/C17H22N2O/c1-2-19(17-12-7-6-11-16(17)18)13-8-14-20-15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14,18H2,1H3
InChIKeyBHAHZQHOBJOXEO-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.56
Rot. Bonds7

About 2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine

2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine (PubChem CID 62936282) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine
PubChem CID62936282
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine
SMILESCCN(CCCOc1ccccc1)c1ccccc1N
InChIInChI=1S/C17H22N2O/c1-2-19(17-12-7-6-11-16(17)18)13-8-14-20-15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14,18H2,1H3
InChIKeyBHAHZQHOBJOXEO-UHFFFAOYSA-N
XLogP3.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-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 2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine?
The IUPAC name of 2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine (CID 62936282) is 2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine is CCN(CCCOc1ccccc1)c1ccccc1N.
What is the InChIKey of 2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine?
The InChIKey is BHAHZQHOBJOXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-2-19(17-12-7-6-11-16(17)18)13-8-14-20-15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14,18H2,1H3.
What are the key properties of 2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine?
2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine has a molecular weight of 270.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine is sourced from PubChem (CID 62936282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).