4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline

C12H11BrClNS — CID 43347207

IUPAC4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Br)cc2Cl)s1
InChIInChI=1S/C12H11BrClNS/c1-8-2-4-10(16-8)7-15-12-5-3-9(13)6-11(12)14/h2-6,15H,7H2,1H3
InChIKeyILBYYCAYVVVZSX-UHFFFAOYSA-N
MW316.65 g/mol
LogP5.08
Rot. Bonds3

About 4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline

4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline (PubChem CID 43347207) has the molecular formula C12H11BrClNS and a molecular weight of 316.65 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
PubChem CID43347207
Molecular FormulaC12H11BrClNS
Molecular Weight316.65 g/mol
Exact Mass314.95
IUPAC Name4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Br)cc2Cl)s1
InChIInChI=1S/C12H11BrClNS/c1-8-2-4-10(16-8)7-15-12-5-3-9(13)6-11(12)14/h2-6,15H,7H2,1H3
InChIKeyILBYYCAYVVVZSX-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43683008
6-bromo-N-[(5-methylthiophen-2-yl)methyl]naphthalen-2-amine
CID 81259786
5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 43774908
2-[(5-bromo-2-chlorophenyl)methyl]-5-methylthiophene
CID 175132024
2,4,6-trichloro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28992364
2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28536769
6-bromo-2-methyl-N-[(5-methylthiophen-2-yl)methyl]pyridin-3-amine
CID 104600033
2-chloro-N-[(5-methylthiophen-2-yl)methyl]thiophen-3-amine
CID 130653792
4-bromo-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43091215
6-chloro-4-methyl-N-[(5-methylthiophen-2-yl)methyl]pyridin-3-amine
CID 104599923
6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 79528435
3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 43745616

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline (CID 43347207) is 4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline is Cc1ccc(CNc2ccc(Br)cc2Cl)s1.
What is the InChIKey of 4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The InChIKey is ILBYYCAYVVVZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNS/c1-8-2-4-10(16-8)7-15-12-5-3-9(13)6-11(12)14/h2-6,15H,7H2,1H3.
What are the key properties of 4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline?
4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline has a molecular weight of 316.65 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 43347207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).