1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C20H27ClN2O3S — CID 45216893

IUPAC1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1cc(CNCc2ccc(Cl)s2)ccc1OCC(O)CN1CCCC1
InChIInChI=1S/C20H27ClN2O3S/c1-25-19-10-15(11-22-12-17-5-7-20(21)27-17)4-6-18(19)26-14-16(24)13-23-8-2-3-9-23/h4-7,10,16,22,24H,2-3,8-9,11-14H2,1H3
InChIKeyHCGCPEARIYQGAH-UHFFFAOYSA-N
MW410.97 g/mol
LogP3.54
Rot. Bonds10

About 1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 45216893) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is 1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID45216893
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC Name1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1cc(CNCc2ccc(Cl)s2)ccc1OCC(O)CN1CCCC1
InChIInChI=1S/C20H27ClN2O3S/c1-25-19-10-15(11-22-12-17-5-7-20(21)27-17)4-6-18(19)26-14-16(24)13-23-8-2-3-9-23/h4-7,10,16,22,24H,2-3,8-9,11-14H2,1H3
InChIKeyHCGCPEARIYQGAH-UHFFFAOYSA-N
XLogP3.54
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol with MolForge

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Related Compounds

(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42303255
1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251722
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 45227293
1-[2-methoxy-4-[[(5-phenyl-1,2-oxazol-3-yl)methylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45180427
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
1-[2-methoxy-4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45201700
(2R)-1-[2-methoxy-4-[(2-propan-2-yloxyethylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26401319
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
1-[4-(ethylaminomethyl)-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45240559
1-[2-methoxy-5-[[(5-methylfuran-2-yl)methylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45216875
1-[2-methoxy-4-[[(2-methyl-2-morpholin-4-ylpropyl)amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183430

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 45216893) is 1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is COc1cc(CNCc2ccc(Cl)s2)ccc1OCC(O)CN1CCCC1.
What is the InChIKey of 1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is HCGCPEARIYQGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3S/c1-25-19-10-15(11-22-12-17-5-7-20(21)27-17)4-6-18(19)26-14-16(24)13-23-8-2-3-9-23/h4-7,10,16,22,24H,2-3,8-9,11-14H2,1H3.
What are the key properties of 1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 410.97 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 45216893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).