1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol

C25H28ClNO3S — CID 70500681

IUPAC1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
SMILESCC(Cc1ccc(OCCOc2ccccc2S)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClNO3S/c1-18(27-17-23(28)20-5-4-6-21(26)16-20)15-19-9-11-22(12-10-19)29-13-14-30-24-7-2-3-8-25(24)31/h2-12,16,18,23,27-28,31H,13-15,17H2,1H3
InChIKeyGMWAHJCNRJWKAW-UHFFFAOYSA-N
MW458.02 g/mol
LogP5.34
Rot. Bonds11

About 1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol

1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol (PubChem CID 70500681) has the molecular formula C25H28ClNO3S and a molecular weight of 458.02 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
PubChem CID70500681
Molecular FormulaC25H28ClNO3S
Molecular Weight458.02 g/mol
Exact Mass457.15
IUPAC Name1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
SMILESCC(Cc1ccc(OCCOc2ccccc2S)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClNO3S/c1-18(27-17-23(28)20-5-4-6-21(26)16-20)15-19-9-11-22(12-10-19)29-13-14-30-24-7-2-3-8-25(24)31/h2-12,16,18,23,27-28,31H,13-15,17H2,1H3
InChIKeyGMWAHJCNRJWKAW-UHFFFAOYSA-N
XLogP5.34
TPSA50.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.02
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate
CID 44522810
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride
CID 173322441
1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70515329
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one
CID 19874477
methyl 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]furan-2-carboxylate
CID 19874519
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol (CID 70500681) is 1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol is CC(Cc1ccc(OCCOc2ccccc2S)cc1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol?
The InChIKey is GMWAHJCNRJWKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3S/c1-18(27-17-23(28)20-5-4-6-21(26)16-20)15-19-9-11-22(12-10-19)29-13-14-30-24-7-2-3-8-25(24)31/h2-12,16,18,23,27-28,31H,13-15,17H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol?
1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol has a molecular weight of 458.02 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol is sourced from PubChem (CID 70500681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).