5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline

C13H13Br2NS — CID 107080216

IUPAC5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline
SMILESCN(Cc1cccs1)c1cc(Br)ccc1CBr
InChIInChI=1S/C13H13Br2NS/c1-16(9-12-3-2-6-17-12)13-7-11(15)5-4-10(13)8-14/h2-7H,8-9H2,1H3
InChIKeyBJQDBJOXAXNEAK-UHFFFAOYSA-N
MW375.13 g/mol
LogP5.04
Rot. Bonds4

About 5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline

5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline (PubChem CID 107080216) has the molecular formula C13H13Br2NS and a molecular weight of 375.13 g/mol. Its IUPAC name is 5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline
PubChem CID107080216
Molecular FormulaC13H13Br2NS
Molecular Weight375.13 g/mol
Exact Mass372.91
IUPAC Name5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline
SMILESCN(Cc1cccs1)c1cc(Br)ccc1CBr
InChIInChI=1S/C13H13Br2NS/c1-16(9-12-3-2-6-17-12)13-7-11(15)5-4-10(13)8-14/h2-7H,8-9H2,1H3
InChIKeyBJQDBJOXAXNEAK-UHFFFAOYSA-N
XLogP5.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.13
LogP ≤ 55.04
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

5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 63552450
5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
CID 43527761
2-(aminomethyl)-4-bromo-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 114889468
4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline
CID 107080215
[4-bromo-2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]methanol
CID 61452163
5-bromo-N-methyl-2-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488935
4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79475851
2-(1-aminoethyl)-5-bromo-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 82968110
5-bromo-2-(ethylaminomethyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 63551371
3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 114060564
5-bromo-N-methyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 55137560
(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939692

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline (CID 107080216) is 5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline is CN(Cc1cccs1)c1cc(Br)ccc1CBr.
What is the InChIKey of 5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is BJQDBJOXAXNEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NS/c1-16(9-12-3-2-6-17-12)13-7-11(15)5-4-10(13)8-14/h2-7H,8-9H2,1H3.
What are the key properties of 5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline?
5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 375.13 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 107080216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).