2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline

C14H15BrClNS — CID 107081314

IUPAC2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline
SMILESCCN(Cc1cccs1)c1cccc(Cl)c1CBr
InChIInChI=1S/C14H15BrClNS/c1-2-17(10-11-5-4-8-18-11)14-7-3-6-13(16)12(14)9-15/h3-8H,2,9-10H2,1H3
InChIKeyPKCZVMFDYBUMHP-UHFFFAOYSA-N
MW344.71 g/mol
LogP5.32
Rot. Bonds5

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

2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline (PubChem CID 107081314) has the molecular formula C14H15BrClNS and a molecular weight of 344.71 g/mol. Its IUPAC name is 2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline
PubChem CID107081314
Molecular FormulaC14H15BrClNS
Molecular Weight344.71 g/mol
Exact Mass342.98
IUPAC Name2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline
SMILESCCN(Cc1cccs1)c1cccc(Cl)c1CBr
InChIInChI=1S/C14H15BrClNS/c1-2-17(10-11-5-4-8-18-11)14-7-3-6-13(16)12(14)9-15/h3-8H,2,9-10H2,1H3
InChIKeyPKCZVMFDYBUMHP-UHFFFAOYSA-N
XLogP5.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.71
LogP ≤ 55.32
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-(bromomethyl)-2-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline
CID 107081319
2-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]benzaldehyde
CID 61436638
3-chloro-2-N-ethyl-2-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61436708
2-N-ethyl-2-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61437146
2-chloro-4-(chloromethyl)-N-ethyl-N-(thiophen-2-ylmethyl)aniline
CID 81152269
4-(bromomethyl)-N-ethyl-2-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 107081323
2-(2-aminoethyl)-3-chloro-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 55235413
3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 55181040
5-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]-1H-indole-2,3-dione
CID 79342532
3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 63087220
1-[2-[ethyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 61436988
2-amino-3-[ethyl(thiophen-2-ylmethyl)amino]benzamide
CID 113332691

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline (CID 107081314) is 2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline is CCN(Cc1cccs1)c1cccc(Cl)c1CBr.
What is the InChIKey of 2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is PKCZVMFDYBUMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNS/c1-2-17(10-11-5-4-8-18-11)14-7-3-6-13(16)12(14)9-15/h3-8H,2,9-10H2,1H3.
What are the key properties of 2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline?
2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 344.71 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 107081314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).