4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol

C16H23NO3 — CID 111122832

IUPAC4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol
SMILESC=CCc1cc(CNCC2(O)CCC2)cc(OC)c1O
InChIInChI=1S/C16H23NO3/c1-3-5-13-8-12(9-14(20-2)15(13)18)10-17-11-16(19)6-4-7-16/h3,8-9,17-19H,1,4-7,10-11H2,2H3
InChIKeyNNKKRJHAHJKIEA-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.13
Rot. Bonds7

About 4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol

4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol (PubChem CID 111122832) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol.

Molecular Properties

Compound Name4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol
PubChem CID111122832
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol
SMILESC=CCc1cc(CNCC2(O)CCC2)cc(OC)c1O
InChIInChI=1S/C16H23NO3/c1-3-5-13-8-12(9-14(20-2)15(13)18)10-17-11-16(19)6-4-7-16/h3,8-9,17-19H,1,4-7,10-11H2,2H3
InChIKeyNNKKRJHAHJKIEA-UHFFFAOYSA-N
XLogP2.13
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol?
The IUPAC name of 4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol (CID 111122832) is 4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol.
What is the SMILES notation for 4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol?
The canonical SMILES for 4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol is C=CCc1cc(CNCC2(O)CCC2)cc(OC)c1O.
What is the InChIKey of 4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol?
The InChIKey is NNKKRJHAHJKIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-5-13-8-12(9-14(20-2)15(13)18)10-17-11-16(19)6-4-7-16/h3,8-9,17-19H,1,4-7,10-11H2,2H3.
What are the key properties of 4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol?
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol has a molecular weight of 277.36 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol is sourced from PubChem (CID 111122832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).