N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine

C12H19ClN2O — CID 115205584

IUPACN'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
SMILESCCNCCNc1ccc(OCC)c(Cl)c1
InChIInChI=1S/C12H19ClN2O/c1-3-14-7-8-15-10-5-6-12(16-4-2)11(13)9-10/h5-6,9,14-15H,3-4,7-8H2,1-2H3
InChIKeySTUMOMWGPZKGMR-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.76
Rot. Bonds7

About N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine

N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine (PubChem CID 115205584) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
PubChem CID115205584
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC NameN'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
SMILESCCNCCNc1ccc(OCC)c(Cl)c1
InChIInChI=1S/C12H19ClN2O/c1-3-14-7-8-15-10-5-6-12(16-4-2)11(13)9-10/h5-6,9,14-15H,3-4,7-8H2,1-2H3
InChIKeySTUMOMWGPZKGMR-UHFFFAOYSA-N
XLogP2.76
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-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

Related Compounds

N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
4-(3-chloro-4-ethoxyanilino)butanenitrile
CID 115231438
N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
CID 115202949
N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine
CID 115198257
2-(3-chloro-4-ethoxyanilino)-N-propylacetamide
CID 87029646
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799
N'-(3-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808097
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine
CID 54806879
[1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol
CID 115243228
3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60944153
3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline
CID 79707140

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine (CID 115205584) is N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine is CCNCCNc1ccc(OCC)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine?
The InChIKey is STUMOMWGPZKGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-3-14-7-8-15-10-5-6-12(16-4-2)11(13)9-10/h5-6,9,14-15H,3-4,7-8H2,1-2H3.
What are the key properties of N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine?
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine is sourced from PubChem (CID 115205584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).