1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol

C16H22N2O2S — CID 106045312

IUPAC1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol
SMILESCc1cccc(OCC(O)CNCCc2csc(C)n2)c1
InChIInChI=1S/C16H22N2O2S/c1-12-4-3-5-16(8-12)20-10-15(19)9-17-7-6-14-11-21-13(2)18-14/h3-5,8,11,15,17,19H,6-7,9-10H2,1-2H3
InChIKeyPCRMVZAEWSXIQE-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.33
Rot. Bonds8

About 1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol

1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol (PubChem CID 106045312) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol
PubChem CID106045312
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol
SMILESCc1cccc(OCC(O)CNCCc2csc(C)n2)c1
InChIInChI=1S/C16H22N2O2S/c1-12-4-3-5-16(8-12)20-10-15(19)9-17-7-6-14-11-21-13(2)18-14/h3-5,8,11,15,17,19H,6-7,9-10H2,1-2H3
InChIKeyPCRMVZAEWSXIQE-UHFFFAOYSA-N
XLogP2.33
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846
1-(2-fluorophenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol
CID 106045102
1-(3-methylphenoxy)-3-(2-pyridin-3-ylethylamino)propan-2-ol
CID 60908884
1-ethoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol
CID 106045106
(2S)-1-[2-(3-methoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
CID 97356530
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-3-(3-methylphenoxy)propan-2-ol
CID 111434675
1-(3-methylphenoxy)-3-(3-phenylpropylamino)propan-2-ol;hydrochloride
CID 117067234
1-(3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585686
(2R)-1-(3-methylphenoxy)-3-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]propan-2-ol
CID 97238525
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901
(2R)-1-(3-methylphenoxy)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]propan-2-ol
CID 94182902

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol?
The IUPAC name of 1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol (CID 106045312) is 1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol is Cc1cccc(OCC(O)CNCCc2csc(C)n2)c1.
What is the InChIKey of 1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol?
The InChIKey is PCRMVZAEWSXIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-4-3-5-16(8-12)20-10-15(19)9-17-7-6-14-11-21-13(2)18-14/h3-5,8,11,15,17,19H,6-7,9-10H2,1-2H3.
What are the key properties of 1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol?
1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol has a molecular weight of 306.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 106045312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).