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'}

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Related Compounds

1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine
CID 61440950
3-amino-4-[cyclopropyl(3-methylbutyl)amino]-N,N-dimethylbenzamide
CID 82992948
3-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzenesulfonamide
CID 54995094
3-amino-4-[cyclopropyl(propyl)amino]-N-methylbenzenesulfonamide
CID 43449230
1-N-ethyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 79477025
1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382637
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 116735733
3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide
CID 61429947
[3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate
CID 174887097
methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate
CID 82785994
2-amino-4-[cyclopropyl(3-methylbutyl)amino]-N-methylbenzenesulfonamide
CID 80640860
4-amino-3-[cyclopropyl(3-methylbutyl)amino]-N-methylbenzamide
CID 78930092

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).