1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol

C16H25NO2 — CID 107408828

IUPAC1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(CCC(O)c2ccccc2)CC1
InChIInChI=1S/C16H25NO2/c1-16(19)9-5-11-17(13-10-16)12-8-15(18)14-6-3-2-4-7-14/h2-4,6-7,15,18-19H,5,8-13H2,1H3
InChIKeyLBZPQOHDNVNJIO-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.35
Rot. Bonds4

About 1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol

1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol (PubChem CID 107408828) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol
PubChem CID107408828
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(CCC(O)c2ccccc2)CC1
InChIInChI=1S/C16H25NO2/c1-16(19)9-5-11-17(13-10-16)12-8-15(18)14-6-3-2-4-7-14/h2-4,6-7,15,18-19H,5,8-13H2,1H3
InChIKeyLBZPQOHDNVNJIO-UHFFFAOYSA-N
XLogP2.35
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-hydroxy-3-(3-methylphenyl)propyl]-4-methylpiperidin-4-ol
CID 81116306
(1R)-3-[2-[(3R)-3-hydroxy-3-phenylpropyl]-2,8-diazaspiro[5.5]undecan-8-yl]-1-phenylpropan-1-ol
CID 166211934
1-(2-hydroxy-2-phenylethyl)-3-methylpiperidin-3-ol
CID 115873747
4-methyl-1-(2-phenylethyl)azepan-4-ol
CID 107408153
1-[3-(2-fluorophenyl)-3-hydroxypropyl]-4-methylpiperidin-4-ol
CID 81116211
1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70278414
ethylcarbamic acid;1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrobromide
CID 21153353
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol
CID 3774419
1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol
CID 107408707
1-(3-hydroxy-3-phenylpropyl)piperidin-3-ol
CID 55094317
3-(4,4-dimethylpiperidin-1-yl)-1-(4-fluorophenyl)propan-1-ol
CID 62932007
3-(4,4-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 55156133

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol (CID 107408828) is 1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol is CC1(O)CCCN(CCC(O)c2ccccc2)CC1.
What is the InChIKey of 1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol?
The InChIKey is LBZPQOHDNVNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-16(19)9-5-11-17(13-10-16)12-8-15(18)14-6-3-2-4-7-14/h2-4,6-7,15,18-19H,5,8-13H2,1H3.
What are the key properties of 1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol?
1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol has a molecular weight of 263.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-phenylpropyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107408828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).