2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline

C13H13BrClNS — CID 107080241

IUPAC2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
SMILESCN(Cc1ccsc1)c1ccc(Cl)cc1CBr
InChIInChI=1S/C13H13BrClNS/c1-16(8-10-4-5-17-9-10)13-3-2-12(15)6-11(13)7-14/h2-6,9H,7-8H2,1H3
InChIKeySZOOGTCZCCOVNW-UHFFFAOYSA-N
MW330.68 g/mol
LogP4.93
Rot. Bonds4

About 2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline

2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline (PubChem CID 107080241) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
PubChem CID107080241
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC Name2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
SMILESCN(Cc1ccsc1)c1ccc(Cl)cc1CBr
InChIInChI=1S/C13H13BrClNS/c1-16(8-10-4-5-17-9-10)13-3-2-12(15)6-11(13)7-14/h2-6,9H,7-8H2,1H3
InChIKeySZOOGTCZCCOVNW-UHFFFAOYSA-N
XLogP4.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.68
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]benzaldehyde
CID 114843956
2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 43528045
(E)-3-[5-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858150
2-(bromomethyl)-4-chloro-N-(2,2-difluoroethyl)-N-methylaniline
CID 107085166
2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 107081165
2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084510
(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858148
2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81148615
4-[(1R)-1-aminoethyl]-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 63368274
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 78934602
2-(2-aminoethyl)-4-chloro-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 114861541
4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146499

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline (CID 107080241) is 2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline is CN(Cc1ccsc1)c1ccc(Cl)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is SZOOGTCZCCOVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNS/c1-16(8-10-4-5-17-9-10)13-3-2-12(15)6-11(13)7-14/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline?
2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 330.68 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 107080241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).