N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine

C13H13BrClNS — CID 66159781

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine
SMILESClc1ccc(Br)c(CNCCc2ccsc2)c1
InChIInChI=1S/C13H13BrClNS/c14-13-2-1-12(15)7-11(13)8-16-5-3-10-4-6-17-9-10/h1-2,4,6-7,9,16H,3,5,8H2
InChIKeyCUYMUMOBMKDVQQ-UHFFFAOYSA-N
MW330.68 g/mol
LogP4.50
Rot. Bonds5

About N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine

N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine (PubChem CID 66159781) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine
PubChem CID66159781
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine
SMILESClc1ccc(Br)c(CNCCc2ccsc2)c1
InChIInChI=1S/C13H13BrClNS/c14-13-2-1-12(15)7-11(13)8-16-5-3-10-4-6-17-9-10/h1-2,4,6-7,9,16H,3,5,8H2
InChIKeyCUYMUMOBMKDVQQ-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.68
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-2-phenylethanamine
CID 66161236
2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol
CID 54953211
N-[(2-bromo-5-chlorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 114139873
N-[(2-bromo-5-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115732926
2-fluoro-6-[(2-thiophen-3-ylethylamino)methyl]phenol
CID 112606678
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine
CID 113393694
N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine
CID 115660120
1-(2-bromo-5-chlorophenyl)-3-thiophen-3-ylpropan-1-amine
CID 114027060
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine
CID 66391231
N-[(2-bromo-5-chlorophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66159083
1-(2-bromo-5-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 66159186

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine (CID 66159781) is N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine is Clc1ccc(Br)c(CNCCc2ccsc2)c1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine?
The InChIKey is CUYMUMOBMKDVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNS/c14-13-2-1-12(15)7-11(13)8-16-5-3-10-4-6-17-9-10/h1-2,4,6-7,9,16H,3,5,8H2.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine?
N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine has a molecular weight of 330.68 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 66159781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).