3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline

C14H13BrClNO — CID 63997239

IUPAC3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C14H13BrClNO/c1-18-14-7-6-12(8-13(14)15)17-9-10-2-4-11(16)5-3-10/h2-8,17H,9H2,1H3
InChIKeyQCIMSLOSXOEVBX-UHFFFAOYSA-N
MW326.62 g/mol
LogP4.72
Rot. Bonds4

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

3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline (PubChem CID 63997239) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
PubChem CID63997239
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C14H13BrClNO/c1-18-14-7-6-12(8-13(14)15)17-9-10-2-4-11(16)5-3-10/h2-8,17H,9H2,1H3
InChIKeyQCIMSLOSXOEVBX-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 54.72
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-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106816897
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
[4-[(4-chloro-3-methoxyanilino)methyl]phenyl]methanol
CID 107266036
3-bromo-4-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 115909494
N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline
CID 43229966
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
2-bromo-4-chloro-1-methoxybenzene
CID 140982994

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline?
The IUPAC name of 3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline (CID 63997239) is 3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline is COc1ccc(NCc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline?
The InChIKey is QCIMSLOSXOEVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-18-14-7-6-12(8-13(14)15)17-9-10-2-4-11(16)5-3-10/h2-8,17H,9H2,1H3.
What are the key properties of 3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline?
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline has a molecular weight of 326.62 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline is sourced from PubChem (CID 63997239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).