1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene

C13H23N3O2S — CID 114814046

IUPAC1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene
SMILESCCN(Cc1ccc(N)cc1)S(=O)(=O)NCC(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-16(19(17,18)15-9-11(2)3)10-12-5-7-13(14)8-6-12/h5-8,11,15H,4,9-10,14H2,1-3H3
InChIKeyTXJSAWNHHPJXRT-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.58
Rot. Bonds7

About 1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene

1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene (PubChem CID 114814046) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene.

Molecular Properties

Compound Name1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene
PubChem CID114814046
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene
SMILESCCN(Cc1ccc(N)cc1)S(=O)(=O)NCC(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-16(19(17,18)15-9-11(2)3)10-12-5-7-13(14)8-6-12/h5-8,11,15H,4,9-10,14H2,1-3H3
InChIKeyTXJSAWNHHPJXRT-UHFFFAOYSA-N
XLogP1.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N,N-Dimethyl-N'-p-tolylsulphamide
CID 738302
4-[(Azepan-1-yl)methyl]aniline
CID 1084713
N-Ethyl-p-toluidine
CID 61164
methylaminosulfotoluidide (IX)
CID 25044572
4-(Aminomethyl)-N,N-dimethylaniline
CID 80826
4-[(2-Methylpiperidin-1-yl)methyl]aniline
CID 3159023
4-((4-Methylpiperazin-1-yl)methyl)aniline
CID 3153996
Benzenemethanamine, 4-amino-N,N-dimethyl-
CID 308051
N,N-dimethyl-4-{[(propan-2-yl)amino]methyl}aniline
CID 2774184
4-Dimethylaminophenethylamine
CID 151268
4-(Piperidin-1-ylmethyl)aniline
CID 846150
4-[(4-Methylpiperidin-1-yl)methyl]aniline
CID 1084995

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene?
The IUPAC name of 1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene (CID 114814046) is 1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene.
What is the SMILES notation for 1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene?
The canonical SMILES for 1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene is CCN(Cc1ccc(N)cc1)S(=O)(=O)NCC(C)C.
What is the InChIKey of 1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene?
The InChIKey is TXJSAWNHHPJXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-16(19(17,18)15-9-11(2)3)10-12-5-7-13(14)8-6-12/h5-8,11,15H,4,9-10,14H2,1-3H3.
What are the key properties of 1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene?
1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene has a molecular weight of 285.41 g/mol, XLogP of 1.58, 7 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-methylpropylsulfamoyl)amino]methyl]benzene is sourced from PubChem (CID 114814046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).