4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol

C14H22ClNO3S — CID 154844528

IUPAC4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol
SMILESCCN(Cc1ccc(Cl)s1)CC(O)C1(O)CCOCC1
InChIInChI=1S/C14H22ClNO3S/c1-2-16(9-11-3-4-13(15)20-11)10-12(17)14(18)5-7-19-8-6-14/h3-4,12,17-18H,2,5-10H2,1H3
InChIKeyYAAFZXALJBOJKT-UHFFFAOYSA-N
MW319.85 g/mol
LogP2.13
Rot. Bonds6

About 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol

4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol (PubChem CID 154844528) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol.

Molecular Properties

Compound Name4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol
PubChem CID154844528
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol
SMILESCCN(Cc1ccc(Cl)s1)CC(O)C1(O)CCOCC1
InChIInChI=1S/C14H22ClNO3S/c1-2-16(9-11-3-4-13(15)20-11)10-12(17)14(18)5-7-19-8-6-14/h3-4,12,17-18H,2,5-10H2,1H3
InChIKeyYAAFZXALJBOJKT-UHFFFAOYSA-N
XLogP2.13
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(5-chlorothiophen-2-yl)-1-hydroxyethyl]cyclohexan-1-ol
CID 103451627
2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-methyl-N-propan-2-ylacetamide
CID 86908502
3-[(5-chlorothiophen-2-yl)methyl]oxolan-3-ol
CID 65146101
1-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylcyclopropane-1-carboxamide
CID 115452737
2-[(5-chlorothiophen-2-yl)methyl-propylamino]ethanol
CID 60692382
2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone
CID 116748987
1-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylcyclobutane-1-carboxamide
CID 113311611
4-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]benzamide
CID 34704743
2-(5-chlorothiophen-2-yl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol
CID 79074352
1-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylcycloheptane-1-carboxamide
CID 115443872
2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-prop-2-ynylacetamide
CID 27072038
(2S)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,3-dimethylbutanamide
CID 61163680

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol?
The IUPAC name of 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol (CID 154844528) is 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol.
What is the SMILES notation for 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol?
The canonical SMILES for 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol is CCN(Cc1ccc(Cl)s1)CC(O)C1(O)CCOCC1.
What is the InChIKey of 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol?
The InChIKey is YAAFZXALJBOJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-2-16(9-11-3-4-13(15)20-11)10-12(17)14(18)5-7-19-8-6-14/h3-4,12,17-18H,2,5-10H2,1H3.
What are the key properties of 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol?
4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol has a molecular weight of 319.85 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-hydroxyethyl]oxan-4-ol is sourced from PubChem (CID 154844528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).