1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol

C16H25NO3 — CID 107405213

IUPAC1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol
SMILESCOc1cccc(N2CCCC(C)(O)CC2)c1[C@H](C)O
InChIInChI=1S/C16H25NO3/c1-12(18)15-13(6-4-7-14(15)20-3)17-10-5-8-16(2,19)9-11-17/h4,6-7,12,18-19H,5,8-11H2,1-3H3/t12-,16?/m0/s1
InChIKeyQDGGMPVYERYEGI-HKALDPMFSA-N
MW279.38 g/mol
LogP2.49
Rot. Bonds3

About 1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol

1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol (PubChem CID 107405213) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol
PubChem CID107405213
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol
SMILESCOc1cccc(N2CCCC(C)(O)CC2)c1[C@H](C)O
InChIInChI=1S/C16H25NO3/c1-12(18)15-13(6-4-7-14(15)20-3)17-10-5-8-16(2,19)9-11-17/h4,6-7,12,18-19H,5,8-11H2,1-3H3/t12-,16?/m0/s1
InChIKeyQDGGMPVYERYEGI-HKALDPMFSA-N
XLogP2.49
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[2-methoxy-6-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanol
CID 103498594
1-(2-amino-3-methoxyphenyl)-4-methylpiperidin-4-ol
CID 113392759
1-(3-methoxy-2-pyridinyl)-4-methylazepan-4-ol
CID 107407374
4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one
CID 102889530
1-[2-methoxy-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol
CID 106315535
(1R)-1-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-methoxyphenyl]ethanol
CID 113389249
(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol
CID 104929030
(1S)-1-[2-methoxy-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 104930367
4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol
CID 107407391
1-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]-4-methylpiperidin-4-ol
CID 81097018
1-(2-bromo-6-pyrrolidin-1-ylphenyl)ethanol
CID 117113836
(1R)-1-(2-fluoro-6-pyrrolidin-1-ylphenyl)ethanol
CID 63371551

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol (CID 107405213) is 1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol is COc1cccc(N2CCCC(C)(O)CC2)c1[C@H](C)O.
What is the InChIKey of 1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol?
The InChIKey is QDGGMPVYERYEGI-HKALDPMFSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(18)15-13(6-4-7-14(15)20-3)17-10-5-8-16(2,19)9-11-17/h4,6-7,12,18-19H,5,8-11H2,1-3H3/t12-,16?/m0/s1.
What are the key properties of 1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol?
1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol has a molecular weight of 279.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107405213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).