N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline

C12H10BrCl2NS — CID 102830756

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
SMILESCc1cc(Cl)ccc1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C12H10BrCl2NS/c1-7-4-8(14)2-3-11(7)16-6-9-5-10(13)12(15)17-9/h2-5,16H,6H2,1H3
InChIKeyUMCVUFMAGDMPHL-UHFFFAOYSA-N
MW351.10 g/mol
LogP5.74
Rot. Bonds3

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline (PubChem CID 102830756) has the molecular formula C12H10BrCl2NS and a molecular weight of 351.10 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
PubChem CID102830756
Molecular FormulaC12H10BrCl2NS
Molecular Weight351.10 g/mol
Exact Mass348.91
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
SMILESCc1cc(Cl)ccc1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C12H10BrCl2NS/c1-7-4-8(14)2-3-11(7)16-6-9-5-10(13)12(15)17-9/h2-5,16H,6H2,1H3
InChIKeyUMCVUFMAGDMPHL-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.10
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 102833595
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N,3-dimethylbenzamide
CID 102833731
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
CID 102832265
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43766545
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid
CID 102833297
N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide
CID 102831933
2,6-dibromo-4-[(4-chloro-2-methylanilino)methyl]phenol
CID 107740487
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline
CID 102836448
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-1-amine
CID 102830047
4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline
CID 107632436

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline (CID 102830756) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline is Cc1cc(Cl)ccc1NCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline?
The InChIKey is UMCVUFMAGDMPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2NS/c1-7-4-8(14)2-3-11(7)16-6-9-5-10(13)12(15)17-9/h2-5,16H,6H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline has a molecular weight of 351.10 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline is sourced from PubChem (CID 102830756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).