N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline

C16H15Br2NO2 — CID 11524434

IUPACN-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(Nc2ccccc2C=C(Br)Br)cc1OC
InChIInChI=1S/C16H15Br2NO2/c1-20-14-8-7-12(10-15(14)21-2)19-13-6-4-3-5-11(13)9-16(17)18/h3-10,19H,1-2H3
InChIKeyAGDBJIWCKVXHQS-UHFFFAOYSA-N
MW413.11 g/mol
LogP5.54
Rot. Bonds5

About N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline

N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline (PubChem CID 11524434) has the molecular formula C16H15Br2NO2 and a molecular weight of 413.11 g/mol. Its IUPAC name is N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline
PubChem CID11524434
Molecular FormulaC16H15Br2NO2
Molecular Weight413.11 g/mol
Exact Mass410.95
IUPAC NameN-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(Nc2ccccc2C=C(Br)Br)cc1OC
InChIInChI=1S/C16H15Br2NO2/c1-20-14-8-7-12(10-15(14)21-2)19-13-6-4-3-5-11(13)9-16(17)18/h3-10,19H,1-2H3
InChIKeyAGDBJIWCKVXHQS-UHFFFAOYSA-N
XLogP5.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.11
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dibromoethenyl)-N-(4-fluorophenyl)aniline
CID 11675116
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
2-[(Z)-2-bromoprop-1-enyl]-N-phenylaniline
CID 59664093
2-amino-3-(3,4-dimethoxyanilino)benzamide
CID 115544343
1-N-(3,4-dimethoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 60783176
2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide
CID 79516459
1-N,2-N-bis(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 171934003
1-N,3-N-bis(2-methoxyphenyl)benzene-1,3-diamine
CID 19024304
N-[4-(2-chloroanilino)phenyl]-3,4-dimethoxybenzamide
CID 112986928
3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one
CID 141142299
3-(2-methoxyanilino)phenol
CID 82537348
2-N,3-N-bis(3,4-dimethoxyphenyl)benzo[g]quinoxaline-2,3-diamine
CID 70165713

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline (CID 11524434) is N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline is COc1ccc(Nc2ccccc2C=C(Br)Br)cc1OC.
What is the InChIKey of N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline?
The InChIKey is AGDBJIWCKVXHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO2/c1-20-14-8-7-12(10-15(14)21-2)19-13-6-4-3-5-11(13)9-16(17)18/h3-10,19H,1-2H3.
What are the key properties of N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline?
N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline has a molecular weight of 413.11 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dibromoethenyl)phenyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 11524434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).