(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine

C13H13Cl2NS — CID 28683372

IUPAC(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESC[C@H](NCc1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C13H13Cl2NS/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)12(15)7-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyMSKHVUSFQMKOMG-VIFPVBQESA-N
MW286.23 g/mol
LogP4.91
Rot. Bonds4

About (1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine

(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 28683372) has the molecular formula C13H13Cl2NS and a molecular weight of 286.23 g/mol. Its IUPAC name is (1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID28683372
Molecular FormulaC13H13Cl2NS
Molecular Weight286.23 g/mol
Exact Mass285.01
IUPAC Name(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESC[C@H](NCc1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C13H13Cl2NS/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)12(15)7-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyMSKHVUSFQMKOMG-VIFPVBQESA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 83235526
(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398523
N-benzyl-1-thiophen-2-ylethanamine
CID 43177509
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932
(1S)-N-[(3,5-dimethylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398150
(1S)-N-[(3-fluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683392
(1S)-N-[(2-methylquinolin-6-yl)methyl]-1-thiophen-2-ylethanamine
CID 105378592
(1S)-N-(isoquinolin-6-ylmethyl)-1-thiophen-2-ylethanamine
CID 107038718
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-thiophen-2-ylethanamine
CID 81398895
N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43178109
(1S)-N-[(3-cyclopropylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398469
(1S)-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81391284

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine (CID 28683372) is (1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine is C[C@H](NCc1ccc(Cl)c(Cl)c1)c1cccs1.
What is the InChIKey of (1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is MSKHVUSFQMKOMG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13Cl2NS/c1-9(13-3-2-6-17-13)16-8-10-4-5-11(14)12(15)7-10/h2-7,9,16H,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine?
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 286.23 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 28683372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).