1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol

C15H23NO3 — CID 107405265

IUPAC1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol
SMILESCC(O)c1ccc(N2CCCC(C)(O)CC2)cc1O
InChIInChI=1S/C15H23NO3/c1-11(17)13-5-4-12(10-14(13)18)16-8-3-6-15(2,19)7-9-16/h4-5,10-11,17-19H,3,6-9H2,1-2H3
InChIKeyBDAVUOFUMHQDMQ-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.19
Rot. Bonds2

About 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol

1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol (PubChem CID 107405265) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol
PubChem CID107405265
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol
SMILESCC(O)c1ccc(N2CCCC(C)(O)CC2)cc1O
InChIInChI=1S/C15H23NO3/c1-11(17)13-5-4-12(10-14(13)18)16-8-3-6-15(2,19)7-9-16/h4-5,10-11,17-19H,3,6-9H2,1-2H3
InChIKeyBDAVUOFUMHQDMQ-UHFFFAOYSA-N
XLogP2.19
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol
CID 107405015
1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol
CID 107404966
5-(azocan-1-yl)-2-(1-hydroxyethyl)phenol
CID 79603067
1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol
CID 81102971
2-(1-hydroxyethyl)-5-(4-propan-2-ylpiperidin-1-yl)phenol
CID 103498532
2-(1-hydroxyethyl)-5-(4-methylpiperidin-1-yl)phenol
CID 79603318
2-(1-aminoethyl)-5-(8-azaspiro[4.5]decan-8-yl)phenol
CID 79603647
4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889538
1-[3-chloro-4-(hydroxymethyl)phenyl]-4-methylazepan-4-ol
CID 114064313
2-(1-hydroxyethyl)-5-(4-propylpiperidin-1-yl)phenol
CID 79603248
1-(4-hydroxyphenyl)-4-methylpiperidin-4-ol
CID 115025215
1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]piperidine-3-carboxamide
CID 79603233

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol (CID 107405265) is 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol is CC(O)c1ccc(N2CCCC(C)(O)CC2)cc1O.
What is the InChIKey of 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol?
The InChIKey is BDAVUOFUMHQDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(17)13-5-4-12(10-14(13)18)16-8-3-6-15(2,19)7-9-16/h4-5,10-11,17-19H,3,6-9H2,1-2H3.
What are the key properties of 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol?
1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol has a molecular weight of 265.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107405265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).