3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol

C16H20ClNOS — CID 102848299

IUPAC3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol
SMILESOCCCN(Cc1sc2ccccc2c1Cl)C1CCC1
InChIInChI=1S/C16H20ClNOS/c17-16-13-7-1-2-8-14(13)20-15(16)11-18(9-4-10-19)12-5-3-6-12/h1-2,7-8,12,19H,3-6,9-11H2
InChIKeyIKGKPNJADKRURI-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.29
Rot. Bonds6

About 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol

3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol (PubChem CID 102848299) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol
PubChem CID102848299
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol
SMILESOCCCN(Cc1sc2ccccc2c1Cl)C1CCC1
InChIInChI=1S/C16H20ClNOS/c17-16-13-7-1-2-8-14(13)20-15(16)11-18(9-4-10-19)12-5-3-6-12/h1-2,7-8,12,19H,3-6,9-11H2
InChIKeyIKGKPNJADKRURI-UHFFFAOYSA-N
XLogP4.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid
CID 60838185
3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 102866935
4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79112884
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine
CID 63636959
N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 81493676
(2R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyloxolane-2-carboxamide
CID 56753523
3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol
CID 102869757
3-[cyclobutyl-[(2-methoxyphenyl)methyl]amino]propan-1-ol
CID 103892705
3-[(2-chloro-4-methylphenyl)methyl-cyclobutylamino]propan-1-ol
CID 106869320
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
CID 62012509
2-[(5-chlorothiophen-2-yl)methyl-cyclobutylamino]ethanol
CID 102676588
2-[cyclobutyl(naphthalen-1-ylmethyl)amino]ethanol
CID 102677069

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol?
The IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol (CID 102848299) is 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol?
The canonical SMILES for 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol is OCCCN(Cc1sc2ccccc2c1Cl)C1CCC1.
What is the InChIKey of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol?
The InChIKey is IKGKPNJADKRURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c17-16-13-7-1-2-8-14(13)20-15(16)11-18(9-4-10-19)12-5-3-6-12/h1-2,7-8,12,19H,3-6,9-11H2.
What are the key properties of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol?
3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol has a molecular weight of 309.86 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol is sourced from PubChem (CID 102848299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).