(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine

C13H13BrClNS — CID 81399052

IUPAC(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESC[C@H](NCc1cc(Cl)ccc1Br)c1cccs1
InChIInChI=1S/C13H13BrClNS/c1-9(13-3-2-6-17-13)16-8-10-7-11(15)4-5-12(10)14/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyYEARQPXFJJOXMJ-VIFPVBQESA-N
MW330.68 g/mol
LogP5.01
Rot. Bonds4

About (1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine

(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 81399052) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is (1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID81399052
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC Name(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESC[C@H](NCc1cc(Cl)ccc1Br)c1cccs1
InChIInChI=1S/C13H13BrClNS/c1-9(13-3-2-6-17-13)16-8-10-7-11(15)4-5-12(10)14/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyYEARQPXFJJOXMJ-VIFPVBQESA-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

N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 115651396
N-[(6-chloro-1H-indol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 78968532
(1R)-N-[(2-bromo-5-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403407
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 114165699
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-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 115761561
N-[(2,3-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43182757
N-[(4-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 79420654
4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 113229716
4-bromo-2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 102675102
N-[(2-fluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43178818

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine (CID 81399052) is (1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine is C[C@H](NCc1cc(Cl)ccc1Br)c1cccs1.
What is the InChIKey of (1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is YEARQPXFJJOXMJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13BrClNS/c1-9(13-3-2-6-17-13)16-8-10-7-11(15)4-5-12(10)14/h2-7,9,16H,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine?
(1S)-N-[(2-bromo-5-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 (1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 81399052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).