2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine

C13H18ClNS — CID 105085979

IUPAC2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine
SMILESCNC(Cc1cccc(Cl)c1)C1CCSC1
InChIInChI=1S/C13H18ClNS/c1-15-13(11-5-6-16-9-11)8-10-3-2-4-12(14)7-10/h2-4,7,11,13,15H,5-6,8-9H2,1H3
InChIKeyMRIVOLLTQHIDKZ-UHFFFAOYSA-N
MW255.81 g/mol
LogP3.22
Rot. Bonds4

About 2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine

2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine (PubChem CID 105085979) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine
PubChem CID105085979
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine
SMILESCNC(Cc1cccc(Cl)c1)C1CCSC1
InChIInChI=1S/C13H18ClNS/c1-15-13(11-5-6-16-9-11)8-10-3-2-4-12(14)7-10/h2-4,7,11,13,15H,5-6,8-9H2,1H3
InChIKeyMRIVOLLTQHIDKZ-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-1-cycloheptyl-N-methylethanamine
CID 63528651
2-(3-chlorophenyl)-1-(thiolan-3-yl)ethanol
CID 105076793
2-(3-chlorophenyl)-1-(3,3-difluorocyclopentyl)-N-methylethanamine
CID 114216197
N-[1-(3-chlorophenyl)propan-2-yl]thiolan-3-amine
CID 43694783
3-(3-chlorophenyl)-1-cyclopropyl-N-methylpropan-1-amine
CID 63355001
N-ethyl-2-(3-fluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105095868
N-methyl-4-phenyl-1-(thiolan-3-yl)butan-1-amine
CID 105139837
2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105172123
1-chloro-3-(2-chloro-2-cyclopropylethyl)benzene
CID 63016501
1-(3-chlorophenyl)-3-(thian-4-yl)propan-2-ol
CID 105076726
2-(3-chlorophenyl)-N-ethyl-1-(4-ethylcyclohexyl)ethanamine
CID 64776038
N-[2-(3-chlorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63416041

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine?
The IUPAC name of 2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine (CID 105085979) is 2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine?
The canonical SMILES for 2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine is CNC(Cc1cccc(Cl)c1)C1CCSC1.
What is the InChIKey of 2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine?
The InChIKey is MRIVOLLTQHIDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-15-13(11-5-6-16-9-11)8-10-3-2-4-12(14)7-10/h2-4,7,11,13,15H,5-6,8-9H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine?
2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine has a molecular weight of 255.81 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine is sourced from PubChem (CID 105085979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).