3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine

C16H19BrN2O — CID 80722114

IUPAC3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCc1cc(Nc2cc(N)cc(OC(C)C)c2)ccc1Br
InChIInChI=1S/C16H19BrN2O/c1-10(2)20-15-8-12(18)7-14(9-15)19-13-4-5-16(17)11(3)6-13/h4-10,19H,18H2,1-3H3
InChIKeyCUHGMLLHRPORDB-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.87
Rot. Bonds4

About 3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine

3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine (PubChem CID 80722114) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
PubChem CID80722114
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCc1cc(Nc2cc(N)cc(OC(C)C)c2)ccc1Br
InChIInChI=1S/C16H19BrN2O/c1-10(2)20-15-8-12(18)7-14(9-15)19-13-4-5-16(17)11(3)6-13/h4-10,19H,18H2,1-3H3
InChIKeyCUHGMLLHRPORDB-UHFFFAOYSA-N
XLogP4.87
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.87
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-propan-2-yloxybenzene-1,3-diamine
CID 80721970
3-N-(2-bromo-5-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 82761389
3-N-(3,4-difluorophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723054
3-N-(2-bromophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723056
5-methoxy-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-diamine
CID 80723073
3-N-(3,5-dichlorophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723309
3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80740277
5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile
CID 80739405
3-N-(2-chloro-4-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721519
3-N-(2-fluoro-4-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721679
3-N-(2-methyl-1-thiophen-2-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80739717
2-N-(4-bromo-3-methylphenyl)pyrazine-2,5-diamine
CID 80652758

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine (CID 80722114) is 3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine is Cc1cc(Nc2cc(N)cc(OC(C)C)c2)ccc1Br.
What is the InChIKey of 3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine?
The InChIKey is CUHGMLLHRPORDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-10(2)20-15-8-12(18)7-14(9-15)19-13-4-5-16(17)11(3)6-13/h4-10,19H,18H2,1-3H3.
What are the key properties of 3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine?
3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine has a molecular weight of 335.25 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine is sourced from PubChem (CID 80722114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).