1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine

C12H18N2O2S — CID 114099168

IUPAC1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
SMILESCC1(CNc2cccc(S(C)(=O)=O)c2N)CC1
InChIInChI=1S/C12H18N2O2S/c1-12(6-7-12)8-14-9-4-3-5-10(11(9)13)17(2,15)16/h3-5,14H,6-8,13H2,1-2H3
InChIKeyBEIAMTAYYYTKFQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.88
Rot. Bonds4

About 1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine

1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine (PubChem CID 114099168) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
PubChem CID114099168
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
SMILESCC1(CNc2cccc(S(C)(=O)=O)c2N)CC1
InChIInChI=1S/C12H18N2O2S/c1-12(6-7-12)8-14-9-4-3-5-10(11(9)13)17(2,15)16/h3-5,14H,6-8,13H2,1-2H3
InChIKeyBEIAMTAYYYTKFQ-UHFFFAOYSA-N
XLogP1.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(1-methylcyclopentyl)methylamino]benzenesulfonamide
CID 112674911
N-[(1-methylcyclohexyl)methyl]-2-methylsulfonylaniline
CID 103753761
1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82002397
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
2-(2-amino-3-methylsulfonylanilino)ethylurea
CID 83117083
3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
CID 82002582
2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116415
2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116582
2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol
CID 106251375
3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426460
1-N-[(1-methylcyclopentyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 63821107
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide
CID 115992904

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine (CID 114099168) is 1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine is CC1(CNc2cccc(S(C)(=O)=O)c2N)CC1.
What is the InChIKey of 1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine?
The InChIKey is BEIAMTAYYYTKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-12(6-7-12)8-14-9-4-3-5-10(11(9)13)17(2,15)16/h3-5,14H,6-8,13H2,1-2H3.
What are the key properties of 1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine?
1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine has a molecular weight of 254.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 114099168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).