3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol

C12H17NO3 — CID 105480408

IUPAC3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol
SMILESOCC1(c2cccc(O)c2)COCCCN1
InChIInChI=1S/C12H17NO3/c14-8-12(9-16-6-2-5-13-12)10-3-1-4-11(15)7-10/h1,3-4,7,13-15H,2,5-6,8-9H2
InChIKeyVNYUXKYZVIMNPW-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.59
Rot. Bonds2

About 3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol

3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol (PubChem CID 105480408) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol
PubChem CID105480408
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol
SMILESOCC1(c2cccc(O)c2)COCCCN1
InChIInChI=1S/C12H17NO3/c14-8-12(9-16-6-2-5-13-12)10-3-1-4-11(15)7-10/h1,3-4,7,13-15H,2,5-6,8-9H2
InChIKeyVNYUXKYZVIMNPW-UHFFFAOYSA-N
XLogP0.59
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-fluorophenyl)-1,4-oxazepan-3-yl]methanol
CID 105482953
[3-(3-fluorophenyl)morpholin-3-yl]methanol
CID 105464862
[3-(4-chlorophenyl)morpholin-3-yl]methanol
CID 105485025
3-(2-propylazetidin-2-yl)phenol
CID 115058562
3-(1-aminocyclobutyl)phenol
CID 82596466
(3-phenyloxan-3-yl)methanol
CID 168870348
[3-(2-fluorophenyl)morpholin-3-yl]methanol
CID 105464864
3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol
CID 103744232
3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol
CID 115042718
2-(3-hydroxyphenyl)-1,3-oxazolidine-2-carbaldehyde
CID 174755840
3-(1-bicyclo[1.1.1]pentanyl)phenol
CID 122235352
3-(1-aminocyclopropyl)phenol
CID 55296554

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol?
The IUPAC name of 3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol (CID 105480408) is 3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol.
What is the SMILES notation for 3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol?
The canonical SMILES for 3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol is OCC1(c2cccc(O)c2)COCCCN1.
What is the InChIKey of 3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol?
The InChIKey is VNYUXKYZVIMNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-8-12(9-16-6-2-5-13-12)10-3-1-4-11(15)7-10/h1,3-4,7,13-15H,2,5-6,8-9H2.
What are the key properties of 3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol?
3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol has a molecular weight of 223.27 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-1,4-oxazepan-3-yl]phenol is sourced from PubChem (CID 105480408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).