3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide

C12H19N3O3 — CID 82999869

IUPAC3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(C)(CO)CO)c(N)c1
InChIInChI=1S/C12H19N3O3/c1-12(6-16,7-17)15-10-4-3-8(5-9(10)13)11(18)14-2/h3-5,15-17H,6-7,13H2,1-2H3,(H,14,18)
InChIKeyJQKJONGYZPNMEJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.22
Rot. Bonds5

About 3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide

3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide (PubChem CID 82999869) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide
PubChem CID82999869
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(C)(CO)CO)c(N)c1
InChIInChI=1S/C12H19N3O3/c1-12(6-16,7-17)15-10-4-3-8(5-9(10)13)11(18)14-2/h3-5,15-17H,6-7,13H2,1-2H3,(H,14,18)
InChIKeyJQKJONGYZPNMEJ-UHFFFAOYSA-N
XLogP-0.22
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
CID 82999428
3-amino-4-[(1-methoxy-2-methylpropan-2-yl)amino]-N-methylbenzamide
CID 113470227
3-amino-4-(2-cyclopropylethylamino)-N-methylbenzamide
CID 83000366
3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide
CID 107231481
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzamide
CID 82989279
3-amino-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-N-methylbenzamide
CID 82989320
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-N-methylbenzamide
CID 107150898
3-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-N-methylbenzamide
CID 106141662
3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide
CID 83000517
3-amino-N-methyl-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 82988789
3-amino-4-[(4-fluorophenyl)methylamino]-N-methylbenzamide
CID 82988834
3-amino-N-methyl-4-[(2-methylcyclopentyl)methylamino]benzamide
CID 107416557

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide?
The IUPAC name of 3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide (CID 82999869) is 3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide?
The canonical SMILES for 3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide is CNC(=O)c1ccc(NC(C)(CO)CO)c(N)c1.
What is the InChIKey of 3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide?
The InChIKey is JQKJONGYZPNMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(6-16,7-17)15-10-4-3-8(5-9(10)13)11(18)14-2/h3-5,15-17H,6-7,13H2,1-2H3,(H,14,18).
What are the key properties of 3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide?
3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide has a molecular weight of 253.30 g/mol, XLogP of -0.22, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide is sourced from PubChem (CID 82999869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).