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

C17H22N2O — CID 80722258

IUPAC3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H22N2O/c1-4-5-20-17-10-14(18)9-16(11-17)19-15-7-12(2)6-13(3)8-15/h6-11,19H,4-5,18H2,1-3H3
InChIKeyPYPGGHCDWDOQCG-UHFFFAOYSA-N
MW270.38 g/mol
LogP4.42
Rot. Bonds5

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

3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine (PubChem CID 80722258) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
PubChem CID80722258
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H22N2O/c1-4-5-20-17-10-14(18)9-16(11-17)19-15-7-12(2)6-13(3)8-15/h6-11,19H,4-5,18H2,1-3H3
InChIKeyPYPGGHCDWDOQCG-UHFFFAOYSA-N
XLogP4.42
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 54.42
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-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722261
3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 107571590
3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80721829
3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine
CID 80723449
3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80723697
3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 107596767
5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142729
3-N-cyclopentyl-5-propoxybenzene-1,3-diamine
CID 80725311
3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 80721719
3-butoxy-5-methylaniline
CID 112648427
1-(3-amino-5-propoxyanilino)-2-methylpropan-2-ol
CID 80735376
3-N-(3,5-dimethylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721970

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine (CID 80722258) is 3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(Nc2cc(C)cc(C)c2)c1.
What is the InChIKey of 3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine?
The InChIKey is PYPGGHCDWDOQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-4-5-20-17-10-14(18)9-16(11-17)19-15-7-12(2)6-13(3)8-15/h6-11,19H,4-5,18H2,1-3H3.
What are the key properties of 3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine?
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine has a molecular weight of 270.38 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80722258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).