3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline

C16H17BrClNO2 — CID 43782333

IUPAC3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline
SMILESCOc1ccc(CNc2cc(Cl)cc(Br)c2OC)cc1C
InChIInChI=1S/C16H17BrClNO2/c1-10-6-11(4-5-15(10)20-2)9-19-14-8-12(18)7-13(17)16(14)21-3/h4-8,19H,9H2,1-3H3
InChIKeyNPVKWKJOUFSEPO-UHFFFAOYSA-N
MW370.67 g/mol
LogP5.04
Rot. Bonds5

About 3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline

3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline (PubChem CID 43782333) has the molecular formula C16H17BrClNO2 and a molecular weight of 370.67 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline
PubChem CID43782333
Molecular FormulaC16H17BrClNO2
Molecular Weight370.67 g/mol
Exact Mass369.01
IUPAC Name3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline
SMILESCOc1ccc(CNc2cc(Cl)cc(Br)c2OC)cc1C
InChIInChI=1S/C16H17BrClNO2/c1-10-6-11(4-5-15(10)20-2)9-19-14-8-12(18)7-13(17)16(14)21-3/h4-8,19H,9H2,1-3H3
InChIKeyNPVKWKJOUFSEPO-UHFFFAOYSA-N
XLogP5.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.67
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43782325
3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline
CID 79968459
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methoxyaniline
CID 83235721
3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline
CID 79968458
2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline
CID 43773583
5-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxyaniline
CID 62122161
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
3-bromo-5-chloro-2-methoxy-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81311545
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
3-bromo-5-chloro-2-ethoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936473
3-bromo-5-chloro-N-[(5-ethylfuran-2-yl)methyl]-2-methoxyaniline
CID 63431488
3-bromo-5-chloro-N-(furan-2-ylmethyl)-2-methoxyaniline
CID 43689281

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline (CID 43782333) is 3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline is COc1ccc(CNc2cc(Cl)cc(Br)c2OC)cc1C.
What is the InChIKey of 3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline?
The InChIKey is NPVKWKJOUFSEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2/c1-10-6-11(4-5-15(10)20-2)9-19-14-8-12(18)7-13(17)16(14)21-3/h4-8,19H,9H2,1-3H3.
What are the key properties of 3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline?
3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline has a molecular weight of 370.67 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline is sourced from PubChem (CID 43782333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).