1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine

C15H22ClNS — CID 107166601

IUPAC1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine
SMILESCCCC(NCC1CCSC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNS/c1-2-3-15(13-4-6-14(16)7-5-13)17-10-12-8-9-18-11-12/h4-7,12,15,17H,2-3,8-11H2,1H3
InChIKeyJYPKTICEIIHXQZ-UHFFFAOYSA-N
MW283.87 g/mol
LogP4.52
Rot. Bonds6

About 1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine

1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine (PubChem CID 107166601) has the molecular formula C15H22ClNS and a molecular weight of 283.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine
PubChem CID107166601
Molecular FormulaC15H22ClNS
Molecular Weight283.87 g/mol
Exact Mass283.12
IUPAC Name1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine
SMILESCCCC(NCC1CCSC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNS/c1-2-3-15(13-4-6-14(16)7-5-13)17-10-12-8-9-18-11-12/h4-7,12,15,17H,2-3,8-11H2,1H3
InChIKeyJYPKTICEIIHXQZ-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.87
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)propan-1-amine
CID 107131528
1-(4-chlorophenyl)-N-[(4-ethylcyclohexyl)methyl]butan-1-amine
CID 63451823
1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine
CID 60857570
N-[1-(4-chlorophenyl)butyl]thiolan-3-amine
CID 103902650
1-(4-chlorophenyl)-N-(2-cyclopentylethyl)butan-1-amine
CID 63450134
1-(4-chlorophenyl)-N-(oxan-2-ylmethyl)butan-1-amine
CID 55014326
(2R)-2-phenyl-2-(thiolan-3-ylmethylamino)ethanol
CID 107166604
1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine
CID 115727444
1-(4-chlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]butan-1-amine
CID 63456110
(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
N'-[1-(4-chlorophenyl)butyl]ethane-1,2-diamine
CID 60888732
1-[1-(4-chlorophenyl)butylamino]pentan-2-ol
CID 113261482

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine (CID 107166601) is 1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine is CCCC(NCC1CCSC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine?
The InChIKey is JYPKTICEIIHXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNS/c1-2-3-15(13-4-6-14(16)7-5-13)17-10-12-8-9-18-11-12/h4-7,12,15,17H,2-3,8-11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine?
1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine has a molecular weight of 283.87 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 107166601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).