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

C16H20ClNO3S — CID 7248523

IUPAC(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol
SMILESCOc1cc(CNC[C@H](C)O)cc(Cl)c1OCc1cccs1
InChIInChI=1S/C16H20ClNO3S/c1-11(19)8-18-9-12-6-14(17)16(15(7-12)20-2)21-10-13-4-3-5-22-13/h3-7,11,18-19H,8-10H2,1-2H3/t11-/m0/s1
InChIKeyPXQOUHZNTBKIFP-NSHDSACASA-N
MW341.86 g/mol
LogP3.46
Rot. Bonds8

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

(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol (PubChem CID 7248523) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is (2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol
PubChem CID7248523
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Name(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol
SMILESCOc1cc(CNC[C@H](C)O)cc(Cl)c1OCc1cccs1
InChIInChI=1S/C16H20ClNO3S/c1-11(19)8-18-9-12-6-14(17)16(15(7-12)20-2)21-10-13-4-3-5-22-13/h3-7,11,18-19H,8-10H2,1-2H3/t11-/m0/s1
InChIKeyPXQOUHZNTBKIFP-NSHDSACASA-N
XLogP3.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol
CID 8637889
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715962
1-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716264
1-[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 17290121
N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333153
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]propan-2-ol
CID 4717439
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 2997364
1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride
CID 17055939
(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996976
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine
CID 4721798
1-[[4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol
CID 4715930
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol?
The IUPAC name of (2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol (CID 7248523) is (2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol is COc1cc(CNC[C@H](C)O)cc(Cl)c1OCc1cccs1.
What is the InChIKey of (2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol?
The InChIKey is PXQOUHZNTBKIFP-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-11(19)8-18-9-12-6-14(17)16(15(7-12)20-2)21-10-13-4-3-5-22-13/h3-7,11,18-19H,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol?
(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol has a molecular weight of 341.86 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 7248523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).