3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine

C16H19ClN2O — CID 80721829

IUPAC3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2ccc(C)cc2Cl)c1
InChIInChI=1S/C16H19ClN2O/c1-3-6-20-14-9-12(18)8-13(10-14)19-16-5-4-11(2)7-15(16)17/h4-5,7-10,19H,3,6,18H2,1-2H3
InChIKeyVYXNCEAQXKGVHQ-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.76
Rot. Bonds5

About 3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine

3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine (PubChem CID 80721829) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
PubChem CID80721829
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2ccc(C)cc2Cl)c1
InChIInChI=1S/C16H19ClN2O/c1-3-6-20-14-9-12(18)8-13(10-14)19-16-5-4-11(2)7-15(16)17/h4-5,7-10,19H,3,6,18H2,1-2H3
InChIKeyVYXNCEAQXKGVHQ-UHFFFAOYSA-N
XLogP4.76
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 80723730
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 80721719
3-N-(2-chloro-4-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721519
3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722261
3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine
CID 80722933
3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 107571590
3-N-(5-chloro-2-methoxyphenyl)-5-propoxybenzene-1,3-diamine
CID 80725424
2-chloro-1-N-(4-propoxyphenyl)benzene-1,4-diamine
CID 62329507
3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine
CID 80723449
4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile
CID 107806999
3-N-(2-fluoro-5-methoxyphenyl)-5-propoxybenzene-1,3-diamine
CID 80742705

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine (CID 80721829) is 3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(Nc2ccc(C)cc2Cl)c1.
What is the InChIKey of 3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine?
The InChIKey is VYXNCEAQXKGVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-3-6-20-14-9-12(18)8-13(10-14)19-16-5-4-11(2)7-15(16)17/h4-5,7-10,19H,3,6,18H2,1-2H3.
What are the key properties of 3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine?
3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine has a molecular weight of 290.79 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80721829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).