1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C17H30ClNO2 — CID 22419817

IUPAC1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCc1ccc(OCC(O)CNC(C)C)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C17H29NO2.ClH/c1-12(2)18-10-14(19)11-20-16-8-7-13(3)9-15(16)17(4,5)6;/h7-9,12,14,18-19H,10-11H2,1-6H3;1H
InChIKeySQZVCGJXJZLMHH-UHFFFAOYSA-N
MW315.89 g/mol
LogP3.45
Rot. Bonds6

About 1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride

1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 22419817) has the molecular formula C17H30ClNO2 and a molecular weight of 315.89 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
PubChem CID22419817
Molecular FormulaC17H30ClNO2
Molecular Weight315.89 g/mol
Exact Mass315.20
IUPAC Name1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCc1ccc(OCC(O)CNC(C)C)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C17H29NO2.ClH/c1-12(2)18-10-14(19)11-20-16-8-7-13(3)9-15(16)17(4,5)6;/h7-9,12,14,18-19H,10-11H2,1-6H3;1H
InChIKeySQZVCGJXJZLMHH-UHFFFAOYSA-N
XLogP3.45
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.89
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 34065364
1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 23804578
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
1-(2-tert-butyl-4-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43343245
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-(cyclopentylamino)propan-2-ol
CID 2304367
1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 70614510
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 7126932
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride
CID 70531936
1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol
CID 138961354
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34886987

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 22419817) is 1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride is Cc1ccc(OCC(O)CNC(C)C)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The InChIKey is SQZVCGJXJZLMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2.ClH/c1-12(2)18-10-14(19)11-20-16-8-7-13(3)9-15(16)17(4,5)6;/h7-9,12,14,18-19H,10-11H2,1-6H3;1H.
What are the key properties of 1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 315.89 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 22419817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).