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

C15H15BrClNO — CID 106816897

IUPAC3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc(C)c(Cl)c2)cc1Br
InChIInChI=1S/C15H15BrClNO/c1-10-3-4-11(7-14(10)17)9-18-12-5-6-15(19-2)13(16)8-12/h3-8,18H,9H2,1-2H3
InChIKeyUVORPEWCHUKYSN-UHFFFAOYSA-N
MW340.65 g/mol
LogP5.03
Rot. Bonds4

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

3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline (PubChem CID 106816897) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline
PubChem CID106816897
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc(C)c(Cl)c2)cc1Br
InChIInChI=1S/C15H15BrClNO/c1-10-3-4-11(7-14(10)17)9-18-12-5-6-15(19-2)13(16)8-12/h3-8,18H,9H2,1-2H3
InChIKeyUVORPEWCHUKYSN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline
CID 107621235
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 65021575
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline
CID 63333064
4-[(3-bromo-4-methylanilino)methyl]-2-methoxyphenol
CID 63333437
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
N-[(3-chloro-4-methylphenyl)methyl]-3,5-dimethoxyaniline
CID 106816044
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126128810

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline?
The IUPAC name of 3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline (CID 106816897) is 3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline is COc1ccc(NCc2ccc(C)c(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline?
The InChIKey is UVORPEWCHUKYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-10-3-4-11(7-14(10)17)9-18-12-5-6-15(19-2)13(16)8-12/h3-8,18H,9H2,1-2H3.
What are the key properties of 3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline?
3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-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 3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline is sourced from PubChem (CID 106816897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).