1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine

C16H19ClN2O2 — CID 107620838

IUPAC1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine
SMILESCCCOc1cccc(Nc2ccc(Cl)c(OC)c2)c1N
InChIInChI=1S/C16H19ClN2O2/c1-3-9-21-14-6-4-5-13(16(14)18)19-11-7-8-12(17)15(10-11)20-2/h4-8,10,19H,3,9,18H2,1-2H3
InChIKeyHUBSKGLBUFHYDS-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.46
Rot. Bonds6

About 1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine

1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine (PubChem CID 107620838) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine
PubChem CID107620838
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine
SMILESCCCOc1cccc(Nc2ccc(Cl)c(OC)c2)c1N
InChIInChI=1S/C16H19ClN2O2/c1-3-9-21-14-6-4-5-13(16(14)18)19-11-7-8-12(17)15(10-11)20-2/h4-8,10,19H,3,9,18H2,1-2H3
InChIKeyHUBSKGLBUFHYDS-UHFFFAOYSA-N
XLogP4.46
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-fluoro-3-methoxyphenyl)-3-methoxybenzene-1,2-diamine
CID 114837261
1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107634459
4-chloro-N-ethyl-3-propoxyaniline
CID 143061736
4-N-(5-chloro-2-fluorophenyl)-2-propoxybenzene-1,4-diamine
CID 63671478
1-N-(3,4-dimethoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 60783176
4-N-(2-propan-2-ylphenyl)-2-propoxybenzene-1,4-diamine
CID 63671289
1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107596697
2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845644
2-N-(4-chloro-3-methoxyphenyl)-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 107623632
N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
CID 107622617
3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 107623575
4-N-phenyl-2-propoxybenzene-1,4-diamine
CID 55233336

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine (CID 107620838) is 1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine is CCCOc1cccc(Nc2ccc(Cl)c(OC)c2)c1N.
What is the InChIKey of 1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine?
The InChIKey is HUBSKGLBUFHYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-9-21-14-6-4-5-13(16(14)18)19-11-7-8-12(17)15(10-11)20-2/h4-8,10,19H,3,9,18H2,1-2H3.
What are the key properties of 1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine?
1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine has a molecular weight of 306.79 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine is sourced from PubChem (CID 107620838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).