N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine

C17H26ClNOS — CID 80627450

IUPACN-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Cl)ccc1OC)C1CCCCS1
InChIInChI=1S/C17H26ClNOS/c1-3-9-19-15(17-6-4-5-10-21-17)12-13-11-14(18)7-8-16(13)20-2/h7-8,11,15,17,19H,3-6,9-10,12H2,1-2H3
InChIKeyYNPXCDGYJQACIV-UHFFFAOYSA-N
MW327.92 g/mol
LogP4.55
Rot. Bonds7

About N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine

N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine (PubChem CID 80627450) has the molecular formula C17H26ClNOS and a molecular weight of 327.92 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
PubChem CID80627450
Molecular FormulaC17H26ClNOS
Molecular Weight327.92 g/mol
Exact Mass327.14
IUPAC NameN-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Cl)ccc1OC)C1CCCCS1
InChIInChI=1S/C17H26ClNOS/c1-3-9-19-15(17-6-4-5-10-21-17)12-13-11-14(18)7-8-16(13)20-2/h7-8,11,15,17,19H,3-6,9-10,12H2,1-2H3
InChIKeyYNPXCDGYJQACIV-UHFFFAOYSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,4-dichlorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626945
N-[2-(2,5-dichlorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626755
N-[2-(5-chloro-2-methoxyphenyl)-1-cyclohexylethyl]propan-1-amine
CID 63413486
N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105137354
N-[2-(2,5-difluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626944
N-[2-(5-chloro-2-methoxyphenyl)-1-(2-methylcyclopropyl)ethyl]propan-1-amine
CID 65421949
2-(5-chloro-2-methoxyphenyl)-1-(thiolan-2-yl)ethanol
CID 80621737
N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 103040343
N-[2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627452
N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626648
N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626589
2-(2,5-dichlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine
CID 80622619

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine (CID 80627450) is N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(Cl)ccc1OC)C1CCCCS1.
What is the InChIKey of N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
The InChIKey is YNPXCDGYJQACIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNOS/c1-3-9-19-15(17-6-4-5-10-21-17)12-13-11-14(18)7-8-16(13)20-2/h7-8,11,15,17,19H,3-6,9-10,12H2,1-2H3.
What are the key properties of N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine has a molecular weight of 327.92 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 80627450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).