3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine

C16H20N2O — CID 80722261

IUPAC3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2cccc(C)c2)c1
InChIInChI=1S/C16H20N2O/c1-3-7-19-16-10-13(17)9-15(11-16)18-14-6-4-5-12(2)8-14/h4-6,8-11,18H,3,7,17H2,1-2H3
InChIKeyXJJOUYCSCXEKQM-UHFFFAOYSA-N
MW256.35 g/mol
LogP4.11
Rot. Bonds5

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

3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine (PubChem CID 80722261) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine
PubChem CID80722261
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2cccc(C)c2)c1
InChIInChI=1S/C16H20N2O/c1-3-7-19-16-10-13(17)9-15(11-16)18-14-6-4-5-12(2)8-14/h4-6,8-11,18H,3,7,17H2,1-2H3
InChIKeyXJJOUYCSCXEKQM-UHFFFAOYSA-N
XLogP4.11
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 54.11
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-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80721829
3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 107596767
3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine
CID 80723449
3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 107571590
N-phenyl-3-propoxyaniline
CID 71334741
3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80723697
3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80730750
3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 80721719
2-ethoxy-4-N-(3-methylphenyl)benzene-1,4-diamine
CID 63669948
5-methoxy-3-N-(3-methoxyphenyl)benzene-1,3-diamine
CID 80722123
5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142729

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine (CID 80722261) is 3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(Nc2cccc(C)c2)c1.
What is the InChIKey of 3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine?
The InChIKey is XJJOUYCSCXEKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-3-7-19-16-10-13(17)9-15(11-16)18-14-6-4-5-12(2)8-14/h4-6,8-11,18H,3,7,17H2,1-2H3.
What are the key properties of 3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine?
3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine has a molecular weight of 256.35 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80722261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).