1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine

C15H24N2O2S — CID 78973880

IUPAC1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCC(C)CCN(c1ccc(S(C)(=O)=O)cc1N)C1CC1
InChIInChI=1S/C15H24N2O2S/c1-11(2)8-9-17(12-4-5-12)15-7-6-13(10-14(15)16)20(3,18)19/h6-7,10-12H,4-5,8-9,16H2,1-3H3
InChIKeyNLUJCZFALTXVSK-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.69
Rot. Bonds6

About 1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine

1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 78973880) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID78973880
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCC(C)CCN(c1ccc(S(C)(=O)=O)cc1N)C1CC1
InChIInChI=1S/C15H24N2O2S/c1-11(2)8-9-17(12-4-5-12)15-7-6-13(10-14(15)16)20(3,18)19/h6-7,10-12H,4-5,8-9,16H2,1-3H3
InChIKeyNLUJCZFALTXVSK-UHFFFAOYSA-N
XLogP2.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine (CID 78973880) is 1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine is CC(C)CCN(c1ccc(S(C)(=O)=O)cc1N)C1CC1.
What is the InChIKey of 1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is NLUJCZFALTXVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-11(2)8-9-17(12-4-5-12)15-7-6-13(10-14(15)16)20(3,18)19/h6-7,10-12H,4-5,8-9,16H2,1-3H3.
What are the key properties of 1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 296.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 78973880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).