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

C21H19BrClNO — CID 126127109

IUPACN-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H19BrClNO/c1-15-19(23)6-4-7-20(15)24-13-17-5-2-3-8-21(17)25-14-16-9-11-18(22)12-10-16/h2-12,24H,13-14H2,1H3
InChIKeyUGZLBWFGVDDQEC-UHFFFAOYSA-N
MW416.75 g/mol
LogP6.60
Rot. Bonds6

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

N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline (PubChem CID 126127109) has the molecular formula C21H19BrClNO and a molecular weight of 416.75 g/mol. Its IUPAC name is N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline
PubChem CID126127109
Molecular FormulaC21H19BrClNO
Molecular Weight416.75 g/mol
Exact Mass415.03
IUPAC NameN-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H19BrClNO/c1-15-19(23)6-4-7-20(15)24-13-17-5-2-3-8-21(17)25-14-16-9-11-18(22)12-10-16/h2-12,24H,13-14H2,1H3
InChIKeyUGZLBWFGVDDQEC-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

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Related Compounds

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline
CID 126187569
4-bromo-N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]aniline
CID 23851103
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline
CID 126141196
3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126128041
3-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058986
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126116219
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylaniline
CID 126125649
2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol
CID 126119657
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126184009
N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline
CID 126124733
4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
CID 107737625
3-chloro-2-methyl-N-(naphthalen-1-ylmethyl)aniline
CID 28543484

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline?
The IUPAC name of N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline (CID 126127109) is N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline.
What is the SMILES notation for N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline?
The canonical SMILES for N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline is Cc1c(Cl)cccc1NCc1ccccc1OCc1ccc(Br)cc1.
What is the InChIKey of N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline?
The InChIKey is UGZLBWFGVDDQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO/c1-15-19(23)6-4-7-20(15)24-13-17-5-2-3-8-21(17)25-14-16-9-11-18(22)12-10-16/h2-12,24H,13-14H2,1H3.
What are the key properties of N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline?
N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-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-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline is sourced from PubChem (CID 126127109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).