3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide

C13H21N3O2 — CID 82999428

IUPAC3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC(C)(C)CO)c(N)c1
InChIInChI=1S/C13H21N3O2/c1-13(2,8-17)7-16-11-5-4-9(6-10(11)14)12(18)15-3/h4-6,16-17H,7-8,14H2,1-3H3,(H,15,18)
InChIKeyCTAAFUBJRQJOON-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.06
Rot. Bonds5

About 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide

3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide (PubChem CID 82999428) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
PubChem CID82999428
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC(C)(C)CO)c(N)c1
InChIInChI=1S/C13H21N3O2/c1-13(2,8-17)7-16-11-5-4-9(6-10(11)14)12(18)15-3/h4-6,16-17H,7-8,14H2,1-3H3,(H,15,18)
InChIKeyCTAAFUBJRQJOON-UHFFFAOYSA-N
XLogP1.06
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-N-methylbenzamide
CID 82989320
3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide
CID 82999869
3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide
CID 83000517
3-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-N-methylbenzamide
CID 106141662
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-[(2-hydroxy-4,4-dimethylpentyl)amino]-N-methylbenzamide
CID 107150898
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
CID 115358102
3-amino-N-methyl-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 82988789
3-amino-4-[(4-fluorophenyl)methylamino]-N-methylbenzamide
CID 82988834
3-amino-4-[(1-methoxy-2-methylpropan-2-yl)amino]-N-methylbenzamide
CID 113470227

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide?
The IUPAC name of 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide (CID 82999428) is 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide?
The canonical SMILES for 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide is CNC(=O)c1ccc(NCC(C)(C)CO)c(N)c1.
What is the InChIKey of 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide?
The InChIKey is CTAAFUBJRQJOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,8-17)7-16-11-5-4-9(6-10(11)14)12(18)15-3/h4-6,16-17H,7-8,14H2,1-3H3,(H,15,18).
What are the key properties of 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide?
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide has a molecular weight of 251.33 g/mol, XLogP of 1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide is sourced from PubChem (CID 82999428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).