4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol

C17H20ClNO2S — CID 110935700

IUPAC4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2ccc(-c3ccccc3Cl)s2)CCOCC1
InChIInChI=1S/C17H20ClNO2S/c18-15-4-2-1-3-14(15)16-6-5-13(22-16)11-19-12-17(20)7-9-21-10-8-17/h1-6,19-20H,7-12H2
InChIKeyIOTZORZWMBCKHT-UHFFFAOYSA-N
MW337.87 g/mol
LogP3.70
Rot. Bonds5

About 4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol

4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol (PubChem CID 110935700) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is 4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol
PubChem CID110935700
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC Name4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2ccc(-c3ccccc3Cl)s2)CCOCC1
InChIInChI=1S/C17H20ClNO2S/c18-15-4-2-1-3-14(15)16-6-5-13(22-16)11-19-12-17(20)7-9-21-10-8-17/h1-6,19-20H,7-12H2
InChIKeyIOTZORZWMBCKHT-UHFFFAOYSA-N
XLogP3.70
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol with MolForge

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Related Compounds

2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82886529
4-[(thiophen-2-ylmethylamino)methyl]oxan-4-ol
CID 78928808
4-[[(2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051
4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol
CID 78928713
2-(bromomethyl)-5-(2-chlorophenyl)thiophene
CID 67396627
4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962948
3-[[(5-phenylthiophen-2-yl)methylamino]methyl]thiolan-3-ol
CID 111629595
4-[[(2-chloro-3-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 112652187
5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 106102577
2-[5-(2-chlorophenyl)thiophen-2-yl]acetic acid
CID 84756419
4-[[(4-bromothiophen-2-yl)methylamino]methyl]oxan-4-ol
CID 78928753
4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol
CID 111436631

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol (CID 110935700) is 4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol is OC1(CNCc2ccc(-c3ccccc3Cl)s2)CCOCC1.
What is the InChIKey of 4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol?
The InChIKey is IOTZORZWMBCKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2S/c18-15-4-2-1-3-14(15)16-6-5-13(22-16)11-19-12-17(20)7-9-21-10-8-17/h1-6,19-20H,7-12H2.
What are the key properties of 4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol?
4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol has a molecular weight of 337.87 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 110935700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).