N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine

C15H22ClNOS — CID 80626589

IUPACN-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1OC)C1CCCCS1
InChIInChI=1S/C15H22ClNOS/c1-3-17-15(14-6-4-5-9-19-14)12-10-11(16)7-8-13(12)18-2/h7-8,10,14-15,17H,3-6,9H2,1-2H3
InChIKeyFMHQACCEVHLVDG-UHFFFAOYSA-N
MW299.87 g/mol
LogP4.28
Rot. Bonds5

About N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine

N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine (PubChem CID 80626589) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
PubChem CID80626589
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC NameN-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1OC)C1CCCCS1
InChIInChI=1S/C15H22ClNOS/c1-3-17-15(14-6-4-5-9-19-14)12-10-11(16)7-8-13(12)18-2/h7-8,10,14-15,17H,3-6,9H2,1-2H3
InChIKeyFMHQACCEVHLVDG-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626389
N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627902
N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626306
N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627450
N-[(2-chlorophenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627512
N-[(5-fluoro-2-methoxyphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 82768915
1-(5-fluoro-2-methoxyphenyl)-N-methyl-1-(thian-2-yl)methanamine
CID 82769071
N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626492
N-[(2-ethoxyphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80621805
N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 79966705

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine (CID 80626589) is N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine is CCNC(c1cc(Cl)ccc1OC)C1CCCCS1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine?
The InChIKey is FMHQACCEVHLVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-3-17-15(14-6-4-5-9-19-14)12-10-11(16)7-8-13(12)18-2/h7-8,10,14-15,17H,3-6,9H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine?
N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine has a molecular weight of 299.87 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine is sourced from PubChem (CID 80626589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).