1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene

C12H21N3O2S — CID 22075016

IUPAC1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene
SMILESCCN(CCN(C)S(=O)O)c1ccc(N)c(C)c1
InChIInChI=1S/C12H21N3O2S/c1-4-15(8-7-14(3)18(16)17)11-5-6-12(13)10(2)9-11/h5-6,9H,4,7-8,13H2,1-3H3,(H,16,17)
InChIKeyBMFNJETZCKXIMX-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.47
Rot. Bonds6

About 1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene

1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene (PubChem CID 22075016) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene.

Molecular Properties

Compound Name1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene
PubChem CID22075016
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene
SMILESCCN(CCN(C)S(=O)O)c1ccc(N)c(C)c1
InChIInChI=1S/C12H21N3O2S/c1-4-15(8-7-14(3)18(16)17)11-5-6-12(13)10(2)9-11/h5-6,9H,4,7-8,13H2,1-3H3,(H,16,17)
InChIKeyBMFNJETZCKXIMX-UHFFFAOYSA-N
XLogP1.47
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene?
The IUPAC name of 1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene (CID 22075016) is 1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene.
What is the SMILES notation for 1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene?
The canonical SMILES for 1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene is CCN(CCN(C)S(=O)O)c1ccc(N)c(C)c1.
What is the InChIKey of 1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene?
The InChIKey is BMFNJETZCKXIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-15(8-7-14(3)18(16)17)11-5-6-12(13)10(2)9-11/h5-6,9H,4,7-8,13H2,1-3H3,(H,16,17).
What are the key properties of 1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene?
1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene has a molecular weight of 271.39 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene is sourced from PubChem (CID 22075016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).