1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine

C16H24BrNOS — CID 105150997

IUPAC1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
SMILESCNC(Cc1cc(OC)ccc1Br)CC1CCSCC1
InChIInChI=1S/C16H24BrNOS/c1-18-14(9-12-5-7-20-8-6-12)10-13-11-15(19-2)3-4-16(13)17/h3-4,11-12,14,18H,5-10H2,1-2H3
InChIKeyDUUPBYYIMMFAOM-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.12
Rot. Bonds6

About 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine

1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine (PubChem CID 105150997) has the molecular formula C16H24BrNOS and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
PubChem CID105150997
Molecular FormulaC16H24BrNOS
Molecular Weight358.35 g/mol
Exact Mass357.08
IUPAC Name1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
SMILESCNC(Cc1cc(OC)ccc1Br)CC1CCSCC1
InChIInChI=1S/C16H24BrNOS/c1-18-14(9-12-5-7-20-8-6-12)10-13-11-15(19-2)3-4-16(13)17/h3-4,11-12,14,18H,5-10H2,1-2H3
InChIKeyDUUPBYYIMMFAOM-UHFFFAOYSA-N
XLogP4.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 106274149
1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105136332
1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 65325611
3-(2-bromo-5-methoxyphenyl)-1-cyclopropyl-1-methoxy-N-methylpropan-2-amine
CID 116722110
1-(2-bromo-5-fluorophenyl)-3-cyclobutyl-N-methylpropan-2-amine
CID 103168480
1-(5-bromo-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 115817547
1-(2-bromo-5-methoxyphenyl)-N,4-dimethylhexan-2-amine
CID 115862236
3-(2-bromo-5-methoxyphenyl)-2-cyclopentyl-N-methylpropan-1-amine
CID 112569796
2-(2-bromo-5-methoxyphenyl)-1-(3-methylcyclopentyl)ethanol
CID 65401737
1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-amine
CID 115862327
[2-(2-bromo-5-methoxyphenyl)-1-cyclobutylethyl]hydrazine
CID 105224433
1-(4-methoxy-2-methylphenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105115477

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine (CID 105150997) is 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine is CNC(Cc1cc(OC)ccc1Br)CC1CCSCC1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The InChIKey is DUUPBYYIMMFAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNOS/c1-18-14(9-12-5-7-20-8-6-12)10-13-11-15(19-2)3-4-16(13)17/h3-4,11-12,14,18H,5-10H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine has a molecular weight of 358.35 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105150997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).