N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine

C13H13BrClNS — CID 102976521

IUPACN-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine
SMILESCC(NCc1ccccc1Br)c1csc(Cl)c1
InChIInChI=1S/C13H13BrClNS/c1-9(11-6-13(15)17-8-11)16-7-10-4-2-3-5-12(10)14/h2-6,8-9,16H,7H2,1H3
InChIKeyADWHUTNOPZOHEJ-UHFFFAOYSA-N
MW330.68 g/mol
LogP5.01
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine

N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine (PubChem CID 102976521) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine
PubChem CID102976521
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC NameN-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine
SMILESCC(NCc1ccccc1Br)c1csc(Cl)c1
InChIInChI=1S/C13H13BrClNS/c1-9(11-6-13(15)17-8-11)16-7-10-4-2-3-5-12(10)14/h2-6,8-9,16H,7H2,1H3
InChIKeyADWHUTNOPZOHEJ-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

1-(5-chlorothiophen-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 102976218
N-[(2-bromophenyl)methyl]-1-(3,5-dimethylphenyl)ethanamine
CID 78950405
1-(5-chlorothiophen-3-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 102976235
1-(5-chlorothiophen-3-yl)-N-[(3-ethyl-2-pyridinyl)methyl]ethanamine
CID 114082779
2,6-dibromo-N-[1-(5-chlorothiophen-3-yl)ethyl]aniline
CID 114082819
(1S)-N-[(2-bromophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363977
N-[(2-bromophenyl)methyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 43221361
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650
1-(5-chlorothiophen-3-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 102976449
1-(5-chlorothiophen-3-yl)-N-(1,2-oxazol-3-ylmethyl)ethanamine
CID 102976657
N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
CID 63455463

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine (CID 102976521) is N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine is CC(NCc1ccccc1Br)c1csc(Cl)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine?
The InChIKey is ADWHUTNOPZOHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNS/c1-9(11-6-13(15)17-8-11)16-7-10-4-2-3-5-12(10)14/h2-6,8-9,16H,7H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine?
N-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine 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-[(2-bromophenyl)methyl]-1-(5-chlorothiophen-3-yl)ethanamine is sourced from PubChem (CID 102976521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).