3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine

C14H15BrN2O — CID 107581916

IUPAC3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2cc(C)cc(Br)c2)c1
InChIInChI=1S/C14H15BrN2O/c1-9-3-10(15)5-12(4-9)17-13-6-11(16)7-14(8-13)18-2/h3-8,17H,16H2,1-2H3
InChIKeyHSCXVSNZHKGKBT-UHFFFAOYSA-N
MW307.19 g/mol
LogP4.09
Rot. Bonds3

About 3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine

3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine (PubChem CID 107581916) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine
PubChem CID107581916
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2cc(C)cc(Br)c2)c1
InChIInChI=1S/C14H15BrN2O/c1-9-3-10(15)5-12(4-9)17-13-6-11(16)7-14(8-13)18-2/h3-8,17H,16H2,1-2H3
InChIKeyHSCXVSNZHKGKBT-UHFFFAOYSA-N
XLogP4.09
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 54.09
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-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 80723730
5-methoxy-3-N-(3-methoxyphenyl)benzene-1,3-diamine
CID 80722123
3-N-(3,5-dimethylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721970
2-N-(3-bromo-5-methoxyphenyl)-3-methylpyridine-2,5-diamine
CID 82857328
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
5-N-(3-bromo-5-methoxyphenyl)pyridine-2,5-diamine
CID 82857949
3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine
CID 107580896
3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine
CID 112647051
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337
3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine
CID 80722910
3-methoxy-5-methyl-N-phenylaniline
CID 139833752
2-N-(3-bromo-5-methoxyphenyl)benzene-1,2-diamine
CID 82857715

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine (CID 107581916) is 3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(Nc2cc(C)cc(Br)c2)c1.
What is the InChIKey of 3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine?
The InChIKey is HSCXVSNZHKGKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-9-3-10(15)5-12(4-9)17-13-6-11(16)7-14(8-13)18-2/h3-8,17H,16H2,1-2H3.
What are the key properties of 3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine?
3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine has a molecular weight of 307.19 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 107581916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).