N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine

C13H13BrClNS — CID 115651396

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCC(NCc1ccc(Br)cc1Cl)c1cccs1
InChIInChI=1S/C13H13BrClNS/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)7-12(10)15/h2-7,9,16H,8H2,1H3
InChIKeyOWEAHGBRFFAKSM-UHFFFAOYSA-N
MW330.68 g/mol
LogP5.01
Rot. Bonds4

About N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine

N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 115651396) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID115651396
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCC(NCc1ccc(Br)cc1Cl)c1cccs1
InChIInChI=1S/C13H13BrClNS/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)7-12(10)15/h2-7,9,16H,8H2,1H3
InChIKeyOWEAHGBRFFAKSM-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.68
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 113229716
4-bromo-2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 102675102
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81399052
N-[(2,3-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43182757
N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 83235526
(1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 104862327
N-[(2-chloro-4-methylphenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 106862511
N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 113242867
2-(4-bromo-2-chlorophenyl)-N-methyl-1-thiophen-2-ylethanamine
CID 113471238
(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104862306
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine (CID 115651396) is N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine is CC(NCc1ccc(Br)cc1Cl)c1cccs1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is OWEAHGBRFFAKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNS/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)7-12(10)15/h2-7,9,16H,8H2,1H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 330.68 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 115651396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).