4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine

C16H19BrN2O — CID 63671115

IUPAC4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(Nc2ccc(C)cc2Br)ccc1N
InChIInChI=1S/C16H19BrN2O/c1-3-8-20-16-10-12(5-6-14(16)18)19-15-7-4-11(2)9-13(15)17/h4-7,9-10,19H,3,8,18H2,1-2H3
InChIKeyABIGYAYEJXFERF-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.87
Rot. Bonds5

About 4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine

4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine (PubChem CID 63671115) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine
PubChem CID63671115
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(Nc2ccc(C)cc2Br)ccc1N
InChIInChI=1S/C16H19BrN2O/c1-3-8-20-16-10-12(5-6-14(16)18)19-15-7-4-11(2)9-13(15)17/h4-7,9-10,19H,3,8,18H2,1-2H3
InChIKeyABIGYAYEJXFERF-UHFFFAOYSA-N
XLogP4.87
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine?
The IUPAC name of 4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine (CID 63671115) is 4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine is CCCOc1cc(Nc2ccc(C)cc2Br)ccc1N.
What is the InChIKey of 4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine?
The InChIKey is ABIGYAYEJXFERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-3-8-20-16-10-12(5-6-14(16)18)19-15-7-4-11(2)9-13(15)17/h4-7,9-10,19H,3,8,18H2,1-2H3.
What are the key properties of 4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine?
4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine has a molecular weight of 335.25 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bromo-4-methylphenyl)-2-propoxybenzene-1,4-diamine is sourced from PubChem (CID 63671115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).