1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine

C12H18N2O2S — CID 82003441

IUPAC1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine
SMILESCCN(c1cccc(S(C)(=O)=O)c1N)C1CC1
InChIInChI=1S/C12H18N2O2S/c1-3-14(9-7-8-9)10-5-4-6-11(12(10)13)17(2,15)16/h4-6,9H,3,7-8,13H2,1-2H3
InChIKeyKDNZXOZDJOLEKN-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.66
Rot. Bonds4

About 1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine

1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine (PubChem CID 82003441) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine
PubChem CID82003441
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine
SMILESCCN(c1cccc(S(C)(=O)=O)c1N)C1CC1
InChIInChI=1S/C12H18N2O2S/c1-3-14(9-7-8-9)10-5-4-6-11(12(10)13)17(2,15)16/h4-6,9H,3,7-8,13H2,1-2H3
InChIKeyKDNZXOZDJOLEKN-UHFFFAOYSA-N
XLogP1.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.66
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

2-(2-amino-N-cyclopropyl-3-methylsulfonylanilino)ethanol
CID 82002580
1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 82003148
1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002554
2-amino-3-[cyclopropyl(propyl)amino]-N,N-dimethylbenzenesulfonamide
CID 107115768
1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003552
2-amino-3-[cyclopropyl(cyclopropylmethyl)amino]-N,N-dimethylbenzenesulfonamide
CID 107116376
2-(2-amino-N-ethyl-3-methylsulfonylanilino)ethanol
CID 82002299
3-chloro-1-N-cyclopentyl-1-N-ethylbenzene-1,2-diamine
CID 104834130
1-N-cyclopentyl-1-N-ethyl-3-methoxybenzene-1,2-diamine
CID 113392522
1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine
CID 82002961
2-N-ethyl-2-N-(4-methylcyclohexyl)benzene-1,2-diamine
CID 64747727
3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003256

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine (CID 82003441) is 1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine is CCN(c1cccc(S(C)(=O)=O)c1N)C1CC1.
What is the InChIKey of 1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine?
The InChIKey is KDNZXOZDJOLEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-14(9-7-8-9)10-5-4-6-11(12(10)13)17(2,15)16/h4-6,9H,3,7-8,13H2,1-2H3.
What are the key properties of 1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine?
1-N-cyclopropyl-1-N-ethyl-3-methylsulfonylbenzene-1,2-diamine has a molecular weight of 254.35 g/mol, XLogP of 1.66, 4 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-ethyl-3-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 82003441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).