1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide

C12H20N2O2S — CID 54885768

IUPAC1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)Cc1cccc(CN)c1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)14-17(15,16)9-11-6-4-5-10(7-11)8-13/h4-7,14H,8-9,13H2,1-3H3
InChIKeyMICADXPQUQLRNO-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.36
Rot. Bonds4

About 1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide

1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide (PubChem CID 54885768) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide
PubChem CID54885768
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)Cc1cccc(CN)c1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)14-17(15,16)9-11-6-4-5-10(7-11)8-13/h4-7,14H,8-9,13H2,1-3H3
InChIKeyMICADXPQUQLRNO-UHFFFAOYSA-N
XLogP1.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)phenyl]-N-methylmethanesulfonamide
CID 47002560
1-[3-(aminomethyl)phenyl]-N-(2-methyl-2-methylsulfonylpropyl)methanesulfonamide
CID 79562254
3-[[3-(aminomethyl)phenyl]methylsulfonylamino]-2,2-dimethylpropanamide
CID 106275923
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
1-[3-(aminomethyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide
CID 60979279
1-[3-(aminomethyl)phenyl]-N-cyclopropylmethanesulfonamide
CID 60978052
N-(1-amino-2-methylpropan-2-yl)-1-(3-fluorophenyl)methanesulfonamide
CID 119975492
1-[3-(aminomethyl)phenyl]-N-(2-bromo-5-methylphenyl)methanesulfonamide
CID 106076529
1-[3-(aminomethyl)phenyl]-N-(3-methyl-2-pyridinyl)methanesulfonamide
CID 60978443
1-[3-(aminomethyl)phenyl]-N-[1-(trifluoromethyl)cyclopropyl]methanesulfonamide
CID 106217431
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(3-methylphenyl)methanesulfonamide;hydrochloride
CID 119985053
1-[3-(aminomethyl)phenyl]-N-cyclopentylmethanesulfonamide
CID 54885816

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide (CID 54885768) is 1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide is CC(C)(C)NS(=O)(=O)Cc1cccc(CN)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide?
The InChIKey is MICADXPQUQLRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,3)14-17(15,16)9-11-6-4-5-10(7-11)8-13/h4-7,14H,8-9,13H2,1-3H3.
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide?
1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide has a molecular weight of 256.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide is sourced from PubChem (CID 54885768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).