2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol

C13H19NOS — CID 107267118

IUPAC2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol
SMILESCSC1(CNCc2ccccc2O)CCC1
InChIInChI=1S/C13H19NOS/c1-16-13(7-4-8-13)10-14-9-11-5-2-3-6-12(11)15/h2-3,5-6,14-15H,4,7-10H2,1H3
InChIKeyTUYNZEKQKJQMTF-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.77
Rot. Bonds5

About 2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol

2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol (PubChem CID 107267118) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol
PubChem CID107267118
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol
SMILESCSC1(CNCc2ccccc2O)CCC1
InChIInChI=1S/C13H19NOS/c1-16-13(7-4-8-13)10-14-9-11-5-2-3-6-12(11)15/h2-3,5-6,14-15H,4,7-10H2,1H3
InChIKeyTUYNZEKQKJQMTF-UHFFFAOYSA-N
XLogP2.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1-methylcyclobutyl)methylamino]methyl]phenol;hydrochloride
CID 115680456
2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile
CID 114116356
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266965
3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol
CID 107267317
1-(2,4-dichlorophenyl)-N-[(1-methylsulfanylcyclopentyl)methyl]methanamine
CID 114115787
1-(3-chloro-2-fluorophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267547
N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 107267261
1-(4-ethylphenyl)-N-[(1-methylsulfanylcyclopentyl)methyl]methanamine
CID 114115868
1-(2,3-dimethoxyphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267379
N-[(1-methylsulfanylcyclobutyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
CID 107267050
1-(3-methylphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266984
N-[4-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenyl]acetamide
CID 107267189

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol?
The IUPAC name of 2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol (CID 107267118) is 2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol.
What is the SMILES notation for 2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol?
The canonical SMILES for 2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol is CSC1(CNCc2ccccc2O)CCC1.
What is the InChIKey of 2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol?
The InChIKey is TUYNZEKQKJQMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-16-13(7-4-8-13)10-14-9-11-5-2-3-6-12(11)15/h2-3,5-6,14-15H,4,7-10H2,1H3.
What are the key properties of 2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol?
2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol has a molecular weight of 237.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol is sourced from PubChem (CID 107267118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).