2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol

C13H19NO2 — CID 115625701

IUPAC2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCC2(O)CCC2)c1
InChIInChI=1S/C13H19NO2/c1-10-3-4-12(15)11(7-10)8-14-9-13(16)5-2-6-13/h3-4,7,14-16H,2,5-6,8-9H2,1H3
InChIKeyOJWKQVFWCNYTPO-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.71
Rot. Bonds4

About 2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol

2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol (PubChem CID 115625701) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol
PubChem CID115625701
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCC2(O)CCC2)c1
InChIInChI=1S/C13H19NO2/c1-10-3-4-12(15)11(7-10)8-14-9-13(16)5-2-6-13/h3-4,7,14-16H,2,5-6,8-9H2,1H3
InChIKeyOJWKQVFWCNYTPO-UHFFFAOYSA-N
XLogP1.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]phenol
CID 103743423
4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol
CID 103953323
1-[[(2-methoxy-5-methylphenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115646
2-[(2-hydroxy-5-methylphenyl)methylamino]ethane-1,1-diol
CID 101326279
2-[(2-cyclopentylethylamino)methyl]-4-methylphenol
CID 63324647
5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile
CID 115625650
2-chloro-4-[[(1-hydroxycyclobutyl)methylamino]methyl]phenol
CID 115625698
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxyphenol
CID 115978586
2-[1-[(1-hydroxycyclobutyl)methylamino]ethyl]-5-methylphenol
CID 104582377
4-[[(2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051
4-methyl-2-[(2-methylsulfanylethylamino)methyl]phenol
CID 63983272
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-methylbenzamide
CID 114480854

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol?
The IUPAC name of 2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol (CID 115625701) is 2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol is Cc1ccc(O)c(CNCC2(O)CCC2)c1.
What is the InChIKey of 2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol?
The InChIKey is OJWKQVFWCNYTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-3-4-12(15)11(7-10)8-14-9-13(16)5-2-6-13/h3-4,7,14-16H,2,5-6,8-9H2,1H3.
What are the key properties of 2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol?
2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol has a molecular weight of 221.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol is sourced from PubChem (CID 115625701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).