(1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol

C21H22ClNO3S — CID 8637889

IUPAC(1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol
SMILESCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Cl)c1OCc1cccs1
InChIInChI=1S/C21H22ClNO3S/c1-25-20-11-15(12-23-13-19(24)16-6-3-2-4-7-16)10-18(22)21(20)26-14-17-8-5-9-27-17/h2-11,19,23-24H,12-14H2,1H3/t19-/m1/s1
InChIKeyVVKLBOPOWVGVDO-LJQANCHMSA-N
MW403.93 g/mol
LogP4.81
Rot. Bonds9

About (1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol

(1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol (PubChem CID 8637889) has the molecular formula C21H22ClNO3S and a molecular weight of 403.93 g/mol. Its IUPAC name is (1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol
PubChem CID8637889
Molecular FormulaC21H22ClNO3S
Molecular Weight403.93 g/mol
Exact Mass403.10
IUPAC Name(1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol
SMILESCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Cl)c1OCc1cccs1
InChIInChI=1S/C21H22ClNO3S/c1-25-20-11-15(12-23-13-19(24)16-6-3-2-4-7-16)10-18(22)21(20)26-14-17-8-5-9-27-17/h2-11,19,23-24H,12-14H2,1H3/t19-/m1/s1
InChIKeyVVKLBOPOWVGVDO-LJQANCHMSA-N
XLogP4.81
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol with MolForge

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Related Compounds

(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol
CID 7248523
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715962
1-[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 17290121
2-[2-chloro-4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-6-methoxyphenoxy]acetamide chloride
CID 21233351
(1R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 7311622
N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333153
(1R)-2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 51994921
1-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17295818
1-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716264
(1S)-1-phenyl-2-[[4-(thiophen-2-ylmethoxy)phenyl]methylamino]ethanol
CID 8621628
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 2997364
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol?
The IUPAC name of (1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol (CID 8637889) is (1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol?
The canonical SMILES for (1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol is COc1cc(CNC[C@@H](O)c2ccccc2)cc(Cl)c1OCc1cccs1.
What is the InChIKey of (1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol?
The InChIKey is VVKLBOPOWVGVDO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22ClNO3S/c1-25-20-11-15(12-23-13-19(24)16-6-3-2-4-7-16)10-18(22)21(20)26-14-17-8-5-9-27-17/h2-11,19,23-24H,12-14H2,1H3/t19-/m1/s1.
What are the key properties of (1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol?
(1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol has a molecular weight of 403.93 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol is sourced from PubChem (CID 8637889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).