1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine

C14H20BrNOS — CID 80585229

IUPAC1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCC2CCCS2)cc1Br
InChIInChI=1S/C14H20BrNOS/c1-10(16-9-12-4-3-7-18-12)11-5-6-14(17-2)13(15)8-11/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3
InChIKeyMYQRNMJMVHZMQE-UHFFFAOYSA-N
MW330.29 g/mol
LogP4.00
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine

1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine (PubChem CID 80585229) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
PubChem CID80585229
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCC2CCCS2)cc1Br
InChIInChI=1S/C14H20BrNOS/c1-10(16-9-12-4-3-7-18-12)11-5-6-14(17-2)13(15)8-11/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3
InChIKeyMYQRNMJMVHZMQE-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600657
1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115719847
1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600440
1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 81343587
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207365
1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
CID 60857351
1-(4-ethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584060
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63314672
3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
CID 80600014
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-cyclopentylethanamine
CID 81393845
1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine (CID 80585229) is 1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine is COc1ccc(C(C)NCC2CCCS2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
The InChIKey is MYQRNMJMVHZMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-10(16-9-12-4-3-7-18-12)11-5-6-14(17-2)13(15)8-11/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine has a molecular weight of 330.29 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 80585229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).