4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline

C15H14BrCl2NO — CID 107787631

IUPAC4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
SMILESCOCc1ccc(CNc2ccc(Br)c(Cl)c2Cl)cc1
InChIInChI=1S/C15H14BrCl2NO/c1-20-9-11-4-2-10(3-5-11)8-19-13-7-6-12(16)14(17)15(13)18/h2-7,19H,8-9H2,1H3
InChIKeyDQZPVFKYNWMHPL-UHFFFAOYSA-N
MW375.09 g/mol
LogP5.51
Rot. Bonds5

About 4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline

4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline (PubChem CID 107787631) has the molecular formula C15H14BrCl2NO and a molecular weight of 375.09 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
PubChem CID107787631
Molecular FormulaC15H14BrCl2NO
Molecular Weight375.09 g/mol
Exact Mass372.96
IUPAC Name4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
SMILESCOCc1ccc(CNc2ccc(Br)c(Cl)c2Cl)cc1
InChIInChI=1S/C15H14BrCl2NO/c1-20-9-11-4-2-10(3-5-11)8-19-13-7-6-12(16)14(17)15(13)18/h2-7,19H,8-9H2,1H3
InChIKeyDQZPVFKYNWMHPL-UHFFFAOYSA-N
XLogP5.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.09
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-chloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 81264245
4-[(4-bromo-2,3-dichloroanilino)methyl]benzamide
CID 104589264
4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline
CID 104589265
4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 107787508
1-(4-bromo-2,3-dichloroanilino)-2-methylpropan-2-ol
CID 107788903
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline
CID 107787860
4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 107787753
4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline
CID 107789122
4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 107789015
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107787441
4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107788034
N-[(4-chlorophenyl)methyl]-1-[4-(methoxymethyl)phenyl]methanamine
CID 60753020

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline (CID 107787631) is 4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline is COCc1ccc(CNc2ccc(Br)c(Cl)c2Cl)cc1.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline?
The InChIKey is DQZPVFKYNWMHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2NO/c1-20-9-11-4-2-10(3-5-11)8-19-13-7-6-12(16)14(17)15(13)18/h2-7,19H,8-9H2,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline?
4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline has a molecular weight of 375.09 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline is sourced from PubChem (CID 107787631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).