2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline

C15H15BrClNO — CID 82762114

IUPAC2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
SMILESCOc1ccc(CNc2cc(C)ccc2Br)cc1Cl
InChIInChI=1S/C15H15BrClNO/c1-10-3-5-12(16)14(7-10)18-9-11-4-6-15(19-2)13(17)8-11/h3-8,18H,9H2,1-2H3
InChIKeyKECMPNIWSSPFLH-UHFFFAOYSA-N
MW340.65 g/mol
LogP5.03
Rot. Bonds4

About 2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline

2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline (PubChem CID 82762114) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
PubChem CID82762114
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
SMILESCOc1ccc(CNc2cc(C)ccc2Br)cc1Cl
InChIInChI=1S/C15H15BrClNO/c1-10-3-5-12(16)14(7-10)18-9-11-4-6-15(19-2)13(17)8-11/h3-8,18H,9H2,1-2H3
InChIKeyKECMPNIWSSPFLH-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-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
CID 107631106
2-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-5-methylaniline
CID 114076624
2-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 82761157
N-[(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 65022563
4-[(2-bromo-5-methylanilino)methyl]-2-methoxyphenol
CID 82762170
2,6-dibromo-N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylaniline
CID 65022685
2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline
CID 82761517
2-bromo-5-methyl-N-[(4-methylphenyl)methyl]aniline
CID 82760988
5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 102852974
2-bromo-4-[(2-methoxy-5-methylanilino)methyl]phenol
CID 63046876
2-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115126339
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline?
The IUPAC name of 2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline (CID 82762114) is 2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline.
What is the SMILES notation for 2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline?
The canonical SMILES for 2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline is COc1ccc(CNc2cc(C)ccc2Br)cc1Cl.
What is the InChIKey of 2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline?
The InChIKey is KECMPNIWSSPFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-10-3-5-12(16)14(7-10)18-9-11-4-6-15(19-2)13(17)8-11/h3-8,18H,9H2,1-2H3.
What are the key properties of 2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline?
2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline 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 2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline is sourced from PubChem (CID 82762114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).