1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol

C16H20ClNO2S — CID 61469219

IUPAC1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CNC(C)c1ccc(Cl)s1
InChIInChI=1S/C16H20ClNO2S/c1-11-5-3-4-6-14(11)20-10-13(19)9-18-12(2)15-7-8-16(17)21-15/h3-8,12-13,18-19H,9-10H2,1-2H3
InChIKeyPQYPCCUJKABDRR-UHFFFAOYSA-N
MW325.86 g/mol
LogP3.80
Rot. Bonds7

About 1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol

1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 61469219) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID61469219
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CNC(C)c1ccc(Cl)s1
InChIInChI=1S/C16H20ClNO2S/c1-11-5-3-4-6-14(11)20-10-13(19)9-18-12(2)15-7-8-16(17)21-15/h3-8,12-13,18-19H,9-10H2,1-2H3
InChIKeyPQYPCCUJKABDRR-UHFFFAOYSA-N
XLogP3.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenoxy)-3-[[(1S)-1-thiophen-2-ylethyl]amino]propan-2-ol
CID 81408747
1-[1-(3-chlorophenyl)ethylamino]-3-(2-methylphenoxy)propan-2-ol
CID 112768282
1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 54954410
2-(5-chlorothiophen-2-yl)-3-(2-methylphenoxy)propan-1-ol
CID 117240491
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 27319633
1-(2-methylphenoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81396632
1-[1-(4-ethylphenyl)ethylamino]-3-(2-methylphenoxy)propan-2-ol
CID 112768289
1-(4-methylpentan-2-ylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60902172
1-[4-(methylamino)butan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 54332913
1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-cyclohexyloxypropan-2-ol
CID 61469543
1-(4-chloro-2-methylphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
CID 138959137
(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7830763

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol (CID 61469219) is 1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)CNC(C)c1ccc(Cl)s1.
What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is PQYPCCUJKABDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-11-5-3-4-6-14(11)20-10-13(19)9-18-12(2)15-7-8-16(17)21-15/h3-8,12-13,18-19H,9-10H2,1-2H3.
What are the key properties of 1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol?
1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 325.86 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 61469219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).