1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine

C14H20BrNS — CID 114282776

IUPAC1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine
SMILESCC(NCC1CCCSC1)c1ccccc1Br
InChIInChI=1S/C14H20BrNS/c1-11(13-6-2-3-7-14(13)15)16-9-12-5-4-8-17-10-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3
InChIKeyJEQFZWPHBBPMPU-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.24
Rot. Bonds4

About 1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine

1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine (PubChem CID 114282776) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine
PubChem CID114282776
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine
SMILESCC(NCC1CCCSC1)c1ccccc1Br
InChIInChI=1S/C14H20BrNS/c1-11(13-6-2-3-7-14(13)15)16-9-12-5-4-8-17-10-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3
InChIKeyJEQFZWPHBBPMPU-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132284
(1R)-1-(2-bromophenyl)-N-(cyclohexylmethyl)ethanamine
CID 81383462
1-(2-bromophenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115625440
(1R)-1-(2-bromophenyl)-N-[(1-methylpiperidin-3-yl)methyl]ethanamine
CID 81379189
(1R)-1-(2-bromophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 81378377
4-[[1-(2-bromophenyl)ethylamino]methyl]cyclohexan-1-ol
CID 114146962
(1S)-1-(2-bromophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 81383485
(1R)-1-(2-bromophenyl)-N-(2-cyclohexylethyl)ethanamine
CID 81378704
1-(2-bromophenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 43179194
N-(cyclopentylmethyl)-1-(2,4-dibromophenyl)ethanamine
CID 60781569
N-(cyclobutylmethyl)-1-(2,4-dibromophenyl)ethanamine
CID 60781645
(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132275

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine?
The IUPAC name of 1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine (CID 114282776) is 1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine is CC(NCC1CCCSC1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine?
The InChIKey is JEQFZWPHBBPMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-11(13-6-2-3-7-14(13)15)16-9-12-5-4-8-17-10-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3.
What are the key properties of 1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine?
1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine has a molecular weight of 314.29 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine is sourced from PubChem (CID 114282776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).