3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine

C13H20N2O4S — CID 63196547

IUPAC3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
SMILESCC(C)(C)C(N)Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)12(14)7-9-5-6-10(20(4,18)19)8-11(9)15(16)17/h5-6,8,12H,7,14H2,1-4H3
InChIKeyREXMZXVRDLYVLD-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.91
Rot. Bonds4

About 3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine

3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine (PubChem CID 63196547) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
PubChem CID63196547
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
SMILESCC(C)(C)C(N)Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)12(14)7-9-5-6-10(20(4,18)19)8-11(9)15(16)17/h5-6,8,12H,7,14H2,1-4H3
InChIKeyREXMZXVRDLYVLD-UHFFFAOYSA-N
XLogP1.91
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine 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-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide
CID 63198184
N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
CID 63199545
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine
CID 63196644
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197153
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine (CID 63196547) is 3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine is CC(C)(C)C(N)Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine?
The InChIKey is REXMZXVRDLYVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(2,3)12(14)7-9-5-6-10(20(4,18)19)8-11(9)15(16)17/h5-6,8,12H,7,14H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine?
3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine has a molecular weight of 300.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine is sourced from PubChem (CID 63196547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).