3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine

C14H15BrN2O — CID 80721814

IUPAC3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(Nc2ccc(Br)cc2)c1
InChIInChI=1S/C14H15BrN2O/c1-2-18-14-8-11(16)7-13(9-14)17-12-5-3-10(15)4-6-12/h3-9,17H,2,16H2,1H3
InChIKeyZUBSYIVEKDRIOL-UHFFFAOYSA-N
MW307.19 g/mol
LogP4.17
Rot. Bonds4

About 3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine

3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine (PubChem CID 80721814) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine
PubChem CID80721814
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(Nc2ccc(Br)cc2)c1
InChIInChI=1S/C14H15BrN2O/c1-2-18-14-8-11(16)7-13(9-14)17-12-5-3-10(15)4-6-12/h3-9,17H,2,16H2,1H3
InChIKeyZUBSYIVEKDRIOL-UHFFFAOYSA-N
XLogP4.17
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 54.17
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 3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine (CID 80721814) is 3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine is CCOc1cc(N)cc(Nc2ccc(Br)cc2)c1.
What is the InChIKey of 3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine?
The InChIKey is ZUBSYIVEKDRIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-2-18-14-8-11(16)7-13(9-14)17-12-5-3-10(15)4-6-12/h3-9,17H,2,16H2,1H3.
What are the key properties of 3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine?
3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine has a molecular weight of 307.19 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine is sourced from PubChem (CID 80721814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).