[4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate

C12H17NO3S — CID 117391535

IUPAC[4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(CN)CCC2)cc1
InChIInChI=1S/C12H17NO3S/c1-17(14,15)16-11-5-3-10(4-6-11)12(9-13)7-2-8-12/h3-6H,2,7-9,13H2,1H3
InChIKeyLOWWRJBUFCJUEU-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.41
Rot. Bonds4

About [4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate

[4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate (PubChem CID 117391535) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is [4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate
PubChem CID117391535
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name[4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(CN)CCC2)cc1
InChIInChI=1S/C12H17NO3S/c1-17(14,15)16-11-5-3-10(4-6-11)12(9-13)7-2-8-12/h3-6H,2,7-9,13H2,1H3
InChIKeyLOWWRJBUFCJUEU-UHFFFAOYSA-N
XLogP1.41
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]cyclobutyl]methanamine
CID 117113179
2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid
CID 117428980
[1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]cyclohexyl]methanamine
CID 117113431
[1-(4-ethylsulfonylphenyl)cyclopentyl]methanamine
CID 82501815
[1-(4-tert-butylphenyl)cyclobutyl]methanamine
CID 43378542
5-[1-(aminomethyl)cyclobutyl]-2-methylsulfonylphenol
CID 117391532
[1-(4-propan-2-ylphenyl)cyclobutyl]methanamine
CID 28937935
1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid
CID 117480882
[1-(4-cyclobutyloxyphenyl)cyclohexyl]methanamine
CID 117402976
[1-[4-(difluoromethoxy)phenyl]cycloheptyl]methanamine
CID 28937862
[1-(4-ethylphenyl)cyclopentyl]methanamine
CID 82491828
[1-[4-(2-methylprop-2-enoxy)phenyl]cyclohexyl]methanamine
CID 117402969

Frequently Asked Questions

What is the IUPAC name of [4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate?
The IUPAC name of [4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate (CID 117391535) is [4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C2(CN)CCC2)cc1.
What is the InChIKey of [4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate?
The InChIKey is LOWWRJBUFCJUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-17(14,15)16-11-5-3-10(4-6-11)12(9-13)7-2-8-12/h3-6H,2,7-9,13H2,1H3.
What are the key properties of [4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate?
[4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate has a molecular weight of 255.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate is sourced from PubChem (CID 117391535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).