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

C13H13BrClNS — CID 81382627

IUPAC(1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
SMILESC[C@@H](NCc1ccc(Cl)s1)c1cccc(Br)c1
InChIInChI=1S/C13H13BrClNS/c1-9(10-3-2-4-11(14)7-10)16-8-12-5-6-13(15)17-12/h2-7,9,16H,8H2,1H3/t9-/m1/s1
InChIKeyKTUREWHFTPVHHA-SECBINFHSA-N
MW330.68 g/mol
LogP5.01
Rot. Bonds4

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

(1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine (PubChem CID 81382627) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is (1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
PubChem CID81382627
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC Name(1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
SMILESC[C@@H](NCc1ccc(Cl)s1)c1cccc(Br)c1
InChIInChI=1S/C13H13BrClNS/c1-9(10-3-2-4-11(14)7-10)16-8-12-5-6-13(15)17-12/h2-7,9,16H,8H2,1H3/t9-/m1/s1
InChIKeyKTUREWHFTPVHHA-SECBINFHSA-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-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43182699
(1R)-N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28683186
N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 43179335
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 28564868
N-[3-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]acetamide
CID 43096448
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-bromophenyl)ethanamine
CID 102836741
2-(3-bromophenyl)-3-(5-chlorothiophen-2-yl)-N-propan-2-ylpropan-1-amine
CID 79442751
N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 43181722
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 28655921
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81356848
1-(3-bromophenyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 43426655
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 62841664

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine (CID 81382627) is (1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine is C[C@@H](NCc1ccc(Cl)s1)c1cccc(Br)c1.
What is the InChIKey of (1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
The InChIKey is KTUREWHFTPVHHA-SECBINFHSA-N. The full InChI is InChI=1S/C13H13BrClNS/c1-9(10-3-2-4-11(14)7-10)16-8-12-5-6-13(15)17-12/h2-7,9,16H,8H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
(1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]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 (1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 81382627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).