N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline

C15H15BrClNO — CID 107621235

IUPACN-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline
SMILESCOc1cc(NCc2ccc(C)c(Br)c2)ccc1Cl
InChIInChI=1S/C15H15BrClNO/c1-10-3-4-11(7-13(10)16)9-18-12-5-6-14(17)15(8-12)19-2/h3-8,18H,9H2,1-2H3
InChIKeyDPRGMJXTGPQWAS-UHFFFAOYSA-N
MW340.65 g/mol
LogP5.03
Rot. Bonds4

About N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline

N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline (PubChem CID 107621235) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline
PubChem CID107621235
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline
SMILESCOc1cc(NCc2ccc(C)c(Br)c2)ccc1Cl
InChIInChI=1S/C15H15BrClNO/c1-10-3-4-11(7-13(10)16)9-18-12-5-6-14(17)15(8-12)19-2/h3-8,18H,9H2,1-2H3
InChIKeyDPRGMJXTGPQWAS-UHFFFAOYSA-N
XLogP5.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.65
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[(4-chloro-3-methoxyanilino)methyl]phenol
CID 107621009
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106816897
4-[(3-bromo-4-methylanilino)methyl]-2-methoxyphenol
CID 63333437
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
[4-[(4-chloro-3-methoxyanilino)methyl]phenyl]methanol
CID 107266036
3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline
CID 63333064
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
4-chloro-3-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107621318
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 65021575
N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
CID 105401249
4-chloro-3-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 107621623

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline (CID 107621235) is N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline is COc1cc(NCc2ccc(C)c(Br)c2)ccc1Cl.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline?
The InChIKey is DPRGMJXTGPQWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-10-3-4-11(7-13(10)16)9-18-12-5-6-14(17)15(8-12)19-2/h3-8,18H,9H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline?
N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline has a molecular weight of 340.65 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline is sourced from PubChem (CID 107621235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).