N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline

C22H21Br2NO — CID 126123491

IUPACN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
SMILESCc1cccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c1C
InChIInChI=1S/C22H21Br2NO/c1-15-7-6-10-21(16(15)2)25-13-18-11-19(23)22(20(24)12-18)26-14-17-8-4-3-5-9-17/h3-12,25H,13-14H2,1-2H3
InChIKeyNPTPMJRPXIIYAK-UHFFFAOYSA-N
MW475.22 g/mol
LogP7.02
Rot. Bonds6

About N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline

N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline (PubChem CID 126123491) has the molecular formula C22H21Br2NO and a molecular weight of 475.22 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
PubChem CID126123491
Molecular FormulaC22H21Br2NO
Molecular Weight475.22 g/mol
Exact Mass473.00
IUPAC NameN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
SMILESCc1cccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c1C
InChIInChI=1S/C22H21Br2NO/c1-15-7-6-10-21(16(15)2)25-13-18-11-19(23)22(20(24)12-18)26-14-17-8-4-3-5-9-17/h3-12,25H,13-14H2,1-2H3
InChIKeyNPTPMJRPXIIYAK-UHFFFAOYSA-N
XLogP7.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.22
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
CID 126126981
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
CID 126122897
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline
CID 126122856
3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126128041
N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126123853
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylaniline
CID 126128677
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126116219
3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline
CID 3974934
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126127933

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline?
The IUPAC name of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline (CID 126123491) is N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline is Cc1cccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c1C.
What is the InChIKey of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline?
The InChIKey is NPTPMJRPXIIYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2NO/c1-15-7-6-10-21(16(15)2)25-13-18-11-19(23)22(20(24)12-18)26-14-17-8-4-3-5-9-17/h3-12,25H,13-14H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline?
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline has a molecular weight of 475.22 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline is sourced from PubChem (CID 126123491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).