4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine

C11H17ClN2O — CID 28904711

IUPAC4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine
SMILESCCOCCCNc1ccc(Cl)cc1N
InChIInChI=1S/C11H17ClN2O/c1-2-15-7-3-6-14-11-5-4-9(12)8-10(11)13/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyJGVBDMRIXJZYFE-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.76
Rot. Bonds6

About 4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine

4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine (PubChem CID 28904711) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine
PubChem CID28904711
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine
SMILESCCOCCCNc1ccc(Cl)cc1N
InChIInChI=1S/C11H17ClN2O/c1-2-15-7-3-6-14-11-5-4-9(12)8-10(11)13/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyJGVBDMRIXJZYFE-UHFFFAOYSA-N
XLogP2.76
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858
4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
CID 66110295
4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
CID 114465194
5-(2-amino-4-chloroanilino)pentan-1-ol
CID 107316433
2-chloro-N-(3-ethoxypropyl)-4-iodoaniline
CID 107606523
2-chloro-N-(3-ethoxypropyl)-4-fluoroaniline
CID 65175214
4-chloro-1-N-(2-cyclohexyloxyethyl)benzene-1,2-diamine
CID 63826034
5-(2-amino-4-chloroanilino)-2-methylpentan-1-ol
CID 106154375
N-(2-amino-4-chlorophenyl)-2-ethoxyacetamide
CID 16791800
4-chloro-1-N-(2-ethoxyethyl)-5-fluorobenzene-1,2-diamine
CID 66077409
4-chloro-1-N-[2-[cyclopropyl(methyl)amino]ethyl]benzene-1,2-diamine
CID 62976267

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine (CID 28904711) is 4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine is CCOCCCNc1ccc(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine?
The InChIKey is JGVBDMRIXJZYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-2-15-7-3-6-14-11-5-4-9(12)8-10(11)13/h4-5,8,14H,2-3,6-7,13H2,1H3.
What are the key properties of 4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine?
4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine has a molecular weight of 228.72 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine is sourced from PubChem (CID 28904711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).