4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine

C15H17BrN2O3 — CID 29066562

IUPAC4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
SMILESCOc1cc(Nc2ccc(Br)cc2N)cc(OC)c1OC
InChIInChI=1S/C15H17BrN2O3/c1-19-13-7-10(8-14(20-2)15(13)21-3)18-12-5-4-9(16)6-11(12)17/h4-8,18H,17H2,1-3H3
InChIKeyBZQWQQOZDNNKCR-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.80
Rot. Bonds5

About 4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine

4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine (PubChem CID 29066562) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
PubChem CID29066562
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
SMILESCOc1cc(Nc2ccc(Br)cc2N)cc(OC)c1OC
InChIInChI=1S/C15H17BrN2O3/c1-19-13-7-10(8-14(20-2)15(13)21-3)18-12-5-4-9(16)6-11(12)17/h4-8,18H,17H2,1-3H3
InChIKeyBZQWQQOZDNNKCR-UHFFFAOYSA-N
XLogP3.80
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(2,4-dibromophenyl)-2-methoxybenzene-1,4-diamine
CID 63670354
1-N,2-N-bis(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 171934003
4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
CID 29066963
4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 55211103
5-bromo-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine
CID 61374133
4-bromo-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148755
4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
CID 107571476
4-bromo-2,5-dimethyl-N-(3,4,5-trimethoxyphenyl)aniline
CID 101056079
4-bromo-1-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 29067641
2-methoxy-4,5-dimethyl-N-(3,4,5-trimethoxyphenyl)aniline
CID 171920030
1-N-(5-bromo-2-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62912318
N-(2-amino-4-bromophenyl)-4-bromo-2-methoxybenzamide
CID 115368533

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine (CID 29066562) is 4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine is COc1cc(Nc2ccc(Br)cc2N)cc(OC)c1OC.
What is the InChIKey of 4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine?
The InChIKey is BZQWQQOZDNNKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-19-13-7-10(8-14(20-2)15(13)21-3)18-12-5-4-9(16)6-11(12)17/h4-8,18H,17H2,1-3H3.
What are the key properties of 4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine?
4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine has a molecular weight of 353.22 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine is sourced from PubChem (CID 29066562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).