N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine

C16H24ClNOS — CID 105137354

IUPACN-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Cl)ccc1OC)C1CCSC1
InChIInChI=1S/C16H24ClNOS/c1-3-7-18-15(12-6-8-20-11-12)10-13-9-14(17)4-5-16(13)19-2/h4-5,9,12,15,18H,3,6-8,10-11H2,1-2H3
InChIKeyZBSGZSAYUQWIFV-UHFFFAOYSA-N
MW313.89 g/mol
LogP4.01
Rot. Bonds7

About N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine

N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine (PubChem CID 105137354) has the molecular formula C16H24ClNOS and a molecular weight of 313.89 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
PubChem CID105137354
Molecular FormulaC16H24ClNOS
Molecular Weight313.89 g/mol
Exact Mass313.13
IUPAC NameN-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Cl)ccc1OC)C1CCSC1
InChIInChI=1S/C16H24ClNOS/c1-3-7-18-15(12-6-8-20-11-12)10-13-9-14(17)4-5-16(13)19-2/h4-5,9,12,15,18H,3,6-8,10-11H2,1-2H3
InChIKeyZBSGZSAYUQWIFV-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-methoxy-5-methylphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105118116
N-[2-(5-chloro-2-methoxyphenyl)-1-cyclohexylethyl]propan-1-amine
CID 63413486
N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627450
N-[2-(5-chloro-2-methoxyphenyl)-1-(2-methylcyclopropyl)ethyl]propan-1-amine
CID 65421949
2-(5-chloro-2-methoxyphenyl)-N-ethyl-1-(4-methylcyclohexyl)ethanamine
CID 63415780
N-[2-(2,3-dichlorophenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 107312279
N-[2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105133765
N-[1-cyclobutyl-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
CID 64984134
1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol
CID 105089308
3-(5-chloro-2-methoxyphenyl)-1,1-dimethoxy-N-propylpropan-2-amine
CID 79492881
N-[2-(3,5-difluorophenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105412296
N-[2-(furan-3-yl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105177672

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine (CID 105137354) is N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(Cl)ccc1OC)C1CCSC1.
What is the InChIKey of N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine?
The InChIKey is ZBSGZSAYUQWIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOS/c1-3-7-18-15(12-6-8-20-11-12)10-13-9-14(17)4-5-16(13)19-2/h4-5,9,12,15,18H,3,6-8,10-11H2,1-2H3.
What are the key properties of N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine?
N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine has a molecular weight of 313.89 g/mol, XLogP of 4.01, 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-(thiolan-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105137354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).