N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine

C13H13BrClNS — CID 83235526

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

About N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine

N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 83235526) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID83235526
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCC(NCc1ccc(Cl)c(Br)c1)c1cccs1
InChIInChI=1S/C13H13BrClNS/c1-9(13-3-2-6-17-13)16-8-10-4-5-12(15)11(14)7-10/h2-7,9,16H,8H2,1H3
InChIKeyFVCYVCULJJEODM-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

(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683372
(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398523
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 83235908
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 83230762
(1R)-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-thiophen-2-ylethanamine
CID 107342430
(1S)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 83230594
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 83230349
N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 115651396
(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81399052
N-benzyl-1-thiophen-2-ylethanamine
CID 43177509
(1R)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398171
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43406324

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine (CID 83235526) is N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine is CC(NCc1ccc(Cl)c(Br)c1)c1cccs1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is FVCYVCULJJEODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNS/c1-9(13-3-2-6-17-13)16-8-10-4-5-12(15)11(14)7-10/h2-7,9,16H,8H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
N-[(3-bromo-4-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-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 83235526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).