3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol

C18H29NO2 — CID 116638232

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol
SMILESCC(C)(CN1CCCCCC1CO)C(O)c1ccccc1
InChIInChI=1S/C18H29NO2/c1-18(2,17(21)15-9-5-3-6-10-15)14-19-12-8-4-7-11-16(19)13-20/h3,5-6,9-10,16-17,20-21H,4,7-8,11-14H2,1-2H3
InChIKeyKSCNTHMUAXSBNT-UHFFFAOYSA-N
MW291.43 g/mol
LogP2.98
Rot. Bonds5

About 3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol

3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol (PubChem CID 116638232) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol
PubChem CID116638232
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol
SMILESCC(C)(CN1CCCCCC1CO)C(O)c1ccccc1
InChIInChI=1S/C18H29NO2/c1-18(2,17(21)15-9-5-3-6-10-15)14-19-12-8-4-7-11-16(19)13-20/h3,5-6,9-10,16-17,20-21H,4,7-8,11-14H2,1-2H3
InChIKeyKSCNTHMUAXSBNT-UHFFFAOYSA-N
XLogP2.98
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol
CID 116638200
[1-[2-methyl-3-(methylamino)-3-phenylpropyl]piperidin-2-yl]methanol
CID 62617928
3-[2-(hydroxymethyl)piperidin-1-yl]-1-phenylpropan-1-ol
CID 62612282
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol
CID 114338665
[(2R)-1-(1-phenylethyl)piperidin-2-yl]methanol
CID 139769246
methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate
CID 116635216
[1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol
CID 116638097
[1-[3-(ethylamino)-2-methyl-2-phenylpropyl]piperidin-2-yl]methanol
CID 62260867
1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338936
3-[3-(2-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol
CID 107229032
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol
CID 63194001
1-[1-(2,2-difluoro-2-phenylethyl)piperidin-2-yl]propan-2-ol
CID 114338111

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol (CID 116638232) is 3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol is CC(C)(CN1CCCCCC1CO)C(O)c1ccccc1.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol?
The InChIKey is KSCNTHMUAXSBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-18(2,17(21)15-9-5-3-6-10-15)14-19-12-8-4-7-11-16(19)13-20/h3,5-6,9-10,16-17,20-21H,4,7-8,11-14H2,1-2H3.
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol?
3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol has a molecular weight of 291.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol is sourced from PubChem (CID 116638232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).