3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine

C15H17BrN2O — CID 80723449

IUPAC3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2ccccc2Br)c1
InChIInChI=1S/C15H17BrN2O/c1-2-7-19-13-9-11(17)8-12(10-13)18-15-6-4-3-5-14(15)16/h3-6,8-10,18H,2,7,17H2,1H3
InChIKeyXNGOGJRVDSTVPD-UHFFFAOYSA-N
MW321.22 g/mol
LogP4.56
Rot. Bonds5

About 3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine

3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine (PubChem CID 80723449) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine
PubChem CID80723449
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2ccccc2Br)c1
InChIInChI=1S/C15H17BrN2O/c1-2-7-19-13-9-11(17)8-12(10-13)18-15-6-4-3-5-14(15)16/h3-6,8-10,18H,2,7,17H2,1H3
InChIKeyXNGOGJRVDSTVPD-UHFFFAOYSA-N
XLogP4.56
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 54.56
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-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 107596767
3-N-(2-bromophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723056
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722261
3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 80721719
3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80721829
5-ethoxy-3-N-(2-methylphenyl)benzene-1,3-diamine
CID 80721684
3-N-(2-bromo-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107634380
3-N-(2-fluoro-5-methoxyphenyl)-5-propoxybenzene-1,3-diamine
CID 80742705
5-ethoxy-3-N-(2-iodophenyl)benzene-1,3-diamine
CID 80722252
3-N-(5-chloro-2-methoxyphenyl)-5-propoxybenzene-1,3-diamine
CID 80725424
3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80723697

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine (CID 80723449) is 3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(Nc2ccccc2Br)c1.
What is the InChIKey of 3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine?
The InChIKey is XNGOGJRVDSTVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-2-7-19-13-9-11(17)8-12(10-13)18-15-6-4-3-5-14(15)16/h3-6,8-10,18H,2,7,17H2,1H3.
What are the key properties of 3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine?
3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine has a molecular weight of 321.22 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80723449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).