3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline

C14H15Br2NS — CID 114060564

IUPAC3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline
SMILESCN(CCc1cccs1)c1ccc(CBr)c(Br)c1
InChIInChI=1S/C14H15Br2NS/c1-17(7-6-13-3-2-8-18-13)12-5-4-11(10-15)14(16)9-12/h2-5,8-9H,6-7,10H2,1H3
InChIKeyHFEPHWNLQOETQX-UHFFFAOYSA-N
MW389.16 g/mol
LogP5.08
Rot. Bonds5

About 3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline

3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline (PubChem CID 114060564) has the molecular formula C14H15Br2NS and a molecular weight of 389.16 g/mol. Its IUPAC name is 3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline
PubChem CID114060564
Molecular FormulaC14H15Br2NS
Molecular Weight389.16 g/mol
Exact Mass386.93
IUPAC Name3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline
SMILESCN(CCc1cccs1)c1ccc(CBr)c(Br)c1
InChIInChI=1S/C14H15Br2NS/c1-17(7-6-13-3-2-8-18-13)12-5-4-11(10-15)14(16)9-12/h2-5,8-9H,6-7,10H2,1H3
InChIKeyHFEPHWNLQOETQX-UHFFFAOYSA-N
XLogP5.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.16
LogP ≤ 55.08
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

2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 107276512
4-N,2-dimethyl-4-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79475986
4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline
CID 107080215
4-(aminomethyl)-3-fluoro-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 115366924
1-N,4-dimethyl-1-N-(2-thiophen-2-ylethyl)benzene-1,3-diamine
CID 79475627
N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488923
5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 107080216
4-(2-aminoethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 79493669
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
CID 79476608
4-(aminomethyl)-3-bromo-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 107274799
2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79033362
2-(aminomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)pyridin-4-amine
CID 79470815

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline?
The IUPAC name of 3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline (CID 114060564) is 3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline?
The canonical SMILES for 3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline is CN(CCc1cccs1)c1ccc(CBr)c(Br)c1.
What is the InChIKey of 3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline?
The InChIKey is HFEPHWNLQOETQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NS/c1-17(7-6-13-3-2-8-18-13)12-5-4-11(10-15)14(16)9-12/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline?
3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline has a molecular weight of 389.16 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 114060564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).