N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline

C21H19BrClNO — CID 126127108

IUPACN-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
SMILESCc1ccc(Cl)cc1NCc1cccc(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C21H19BrClNO/c1-15-5-10-19(23)12-21(15)24-13-17-3-2-4-20(11-17)25-14-16-6-8-18(22)9-7-16/h2-12,24H,13-14H2,1H3
InChIKeyUFAKASSMXPDCFN-UHFFFAOYSA-N
MW416.75 g/mol
LogP6.60
Rot. Bonds6

About N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline

N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline (PubChem CID 126127108) has the molecular formula C21H19BrClNO and a molecular weight of 416.75 g/mol. Its IUPAC name is N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
PubChem CID126127108
Molecular FormulaC21H19BrClNO
Molecular Weight416.75 g/mol
Exact Mass415.03
IUPAC NameN-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
SMILESCc1ccc(Cl)cc1NCc1cccc(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C21H19BrClNO/c1-15-5-10-19(23)12-21(15)24-13-17-3-2-4-20(11-17)25-14-16-6-8-18(22)9-7-16/h2-12,24H,13-14H2,1H3
InChIKeyUFAKASSMXPDCFN-UHFFFAOYSA-N
XLogP6.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125917
5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126120798
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 23795626
5-chloro-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 28553559
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059288
2-(4-chlorophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17208702
3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127986
5-chloro-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylaniline
CID 126121919
N-[(3-aminophenyl)methyl]-5-chloro-2-methylaniline
CID 83960754
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methylaniline
CID 83235718
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117695

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline?
The IUPAC name of N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline (CID 126127108) is N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline.
What is the SMILES notation for N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline?
The canonical SMILES for N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline is Cc1ccc(Cl)cc1NCc1cccc(OCc2ccc(Br)cc2)c1.
What is the InChIKey of N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline?
The InChIKey is UFAKASSMXPDCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO/c1-15-5-10-19(23)12-21(15)24-13-17-3-2-4-20(11-17)25-14-16-6-8-18(22)9-7-16/h2-12,24H,13-14H2,1H3.
What are the key properties of N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline?
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline has a molecular weight of 416.75 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline is sourced from PubChem (CID 126127108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).