N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline

C22H21BrClNO — CID 126116219

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
SMILESCc1cccc(NCc2ccc(OCc3ccccc3Cl)c(Br)c2)c1C
InChIInChI=1S/C22H21BrClNO/c1-15-6-5-9-21(16(15)2)25-13-17-10-11-22(19(23)12-17)26-14-18-7-3-4-8-20(18)24/h3-12,25H,13-14H2,1-2H3
InChIKeyNNADDCYLBOKQFU-UHFFFAOYSA-N
MW430.77 g/mol
LogP6.91
Rot. Bonds6

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline (PubChem CID 126116219) has the molecular formula C22H21BrClNO and a molecular weight of 430.77 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
PubChem CID126116219
Molecular FormulaC22H21BrClNO
Molecular Weight430.77 g/mol
Exact Mass429.05
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
SMILESCc1cccc(NCc2ccc(OCc3ccccc3Cl)c(Br)c2)c1C
InChIInChI=1S/C22H21BrClNO/c1-15-6-5-9-21(16(15)2)25-13-17-10-11-22(19(23)12-17)26-14-18-7-3-4-8-20(18)24/h3-12,25H,13-14H2,1-2H3
InChIKeyNNADDCYLBOKQFU-UHFFFAOYSA-N
XLogP6.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126127933
N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
CID 126115833
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylaniline
CID 126125649
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126126202
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126122980
3-chloro-N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123855
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126118437
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118405
N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126123853
N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline
CID 126127109
N-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126126160

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline (CID 126116219) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline is Cc1cccc(NCc2ccc(OCc3ccccc3Cl)c(Br)c2)c1C.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
The InChIKey is NNADDCYLBOKQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO/c1-15-6-5-9-21(16(15)2)25-13-17-10-11-22(19(23)12-17)26-14-18-7-3-4-8-20(18)24/h3-12,25H,13-14H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline has a molecular weight of 430.77 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline is sourced from PubChem (CID 126116219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).