(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol

C18H27NO2 — CID 104929030

IUPAC(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol
SMILESCOc1cccc(N2CC=C(C(C)(C)C)CC2)c1[C@H](C)O
InChIInChI=1S/C18H27NO2/c1-13(20)17-15(7-6-8-16(17)21-5)19-11-9-14(10-12-19)18(2,3)4/h6-9,13,20H,10-12H2,1-5H3/t13-/m0/s1
InChIKeyFMBKZPAZFRQXMX-ZDUSSCGKSA-N
MW289.42 g/mol
LogP3.93
Rot. Bonds3

About (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol

(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol (PubChem CID 104929030) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol
PubChem CID104929030
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol
SMILESCOc1cccc(N2CC=C(C(C)(C)C)CC2)c1[C@H](C)O
InChIInChI=1S/C18H27NO2/c1-13(20)17-15(7-6-8-16(17)21-5)19-11-9-14(10-12-19)18(2,3)4/h6-9,13,20H,10-12H2,1-5H3/t13-/m0/s1
InChIKeyFMBKZPAZFRQXMX-ZDUSSCGKSA-N
XLogP3.93
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[2-methoxy-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 104930367
1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanamine
CID 114460236
(1S)-1-[2-methoxy-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 104930333
(1R)-1-[2-methoxy-6-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanol
CID 103498594
1-[2-methoxy-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol
CID 106315535
1-[2-methoxy-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
CID 114490046
(1R)-1-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-methoxyphenyl]ethanol
CID 113389249
1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol
CID 107405213
(1S)-1-[6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]ethanol
CID 104929024
4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one
CID 102889530
[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine
CID 114459791
1-[2-methoxy-6-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 113388932

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol?
The IUPAC name of (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol (CID 104929030) is (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol?
The canonical SMILES for (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol is COc1cccc(N2CC=C(C(C)(C)C)CC2)c1[C@H](C)O.
What is the InChIKey of (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol?
The InChIKey is FMBKZPAZFRQXMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(20)17-15(7-6-8-16(17)21-5)19-11-9-14(10-12-19)18(2,3)4/h6-9,13,20H,10-12H2,1-5H3/t13-/m0/s1.
What are the key properties of (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol?
(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol has a molecular weight of 289.42 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol is sourced from PubChem (CID 104929030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).