tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride

C17H30ClNO2 — CID 2830249

IUPACtert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride
SMILESCc1ccc(C(C)C)c(OCC(O)C[NH2+]C(C)(C)C)c1.[Cl-]
InChIInChI=1S/C17H29NO2.ClH/c1-12(2)15-8-7-13(3)9-16(15)20-11-14(19)10-18-17(4,5)6;/h7-9,12,14,18-19H,10-11H2,1-6H3;1H
InChIKeyMKYOFZHLZIUIBX-UHFFFAOYSA-N
MW315.89 g/mol
LogP-0.78
Rot. Bonds6

About tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride

tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride (PubChem CID 2830249) has the molecular formula C17H30ClNO2 and a molecular weight of 315.89 g/mol. Its IUPAC name is tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride.

Molecular Properties

Compound Nametert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride
PubChem CID2830249
Molecular FormulaC17H30ClNO2
Molecular Weight315.89 g/mol
Exact Mass315.20
IUPAC Nametert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride
SMILESCc1ccc(C(C)C)c(OCC(O)C[NH2+]C(C)(C)C)c1.[Cl-]
InChIInChI=1S/C17H29NO2.ClH/c1-12(2)15-8-7-13(3)9-16(15)20-11-14(19)10-18-17(4,5)6;/h7-9,12,14,18-19H,10-11H2,1-6H3;1H
InChIKeyMKYOFZHLZIUIBX-UHFFFAOYSA-N
XLogP-0.78
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.89
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium
CID 7377792
(2R)-1-(methylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 41300592
tert-butyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 8741445
1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237426
tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 25271750
[(2R)-3-[2-[(2S)-butan-2-yl]phenoxy]-2-hydroxypropyl]-tert-butylazanium
CID 7025134
1-[2-(1-hydroxyethyl)-5-methylphenoxy]-3,3-dimethylbutan-2-ol
CID 114265286
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386860
(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386862
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7079783
(2S)-1-(dicyclohexylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 35583289
methyl 2-methyl-3-(5-methyl-2-propan-2-ylphenoxy)propanoate
CID 43537579

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride?
The IUPAC name of tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride (CID 2830249) is tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride.
What is the SMILES notation for tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride?
The canonical SMILES for tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride is Cc1ccc(C(C)C)c(OCC(O)C[NH2+]C(C)(C)C)c1.[Cl-].
What is the InChIKey of tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride?
The InChIKey is MKYOFZHLZIUIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2.ClH/c1-12(2)15-8-7-13(3)9-16(15)20-11-14(19)10-18-17(4,5)6;/h7-9,12,14,18-19H,10-11H2,1-6H3;1H.
What are the key properties of tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride?
tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride has a molecular weight of 315.89 g/mol, XLogP of -0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride is sourced from PubChem (CID 2830249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).