3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide

C13H21N3O2 — CID 82992028

IUPAC3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
SMILESCC(CO)CNc1ccc(C(=O)N(C)C)cc1N
InChIInChI=1S/C13H21N3O2/c1-9(8-17)7-15-12-5-4-10(6-11(12)14)13(18)16(2)3/h4-6,9,15,17H,7-8,14H2,1-3H3
InChIKeyKCIKRRMDPQCKDH-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.01
Rot. Bonds5

About 3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide

3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide (PubChem CID 82992028) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
PubChem CID82992028
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
SMILESCC(CO)CNc1ccc(C(=O)N(C)C)cc1N
InChIInChI=1S/C13H21N3O2/c1-9(8-17)7-15-12-5-4-10(6-11(12)14)13(18)16(2)3/h4-6,9,15,17H,7-8,14H2,1-3H3
InChIKeyKCIKRRMDPQCKDH-UHFFFAOYSA-N
XLogP1.01
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(2-hydroxy-4-methylpentyl)amino]-N,N-dimethylbenzamide
CID 107151184
3-amino-4-[(2-ethyl-4-hydroxybutyl)amino]-N,N-dimethylbenzamide
CID 82991324
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide
CID 106155281
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-N,N-dimethylbenzamide
CID 107151012
3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N,N-dimethylbenzamide
CID 82989662
4-(2-acetamidoethylamino)-3-amino-N,N-dimethylbenzamide
CID 82989637
3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide
CID 106167628
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
CID 82989698
3-amino-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzamide
CID 82991043
3-amino-N,N-dimethyl-4-(pentan-2-ylamino)benzamide
CID 82989916
3-amino-4-[4-(dimethylamino)butan-2-ylamino]-N,N-dimethylbenzamide
CID 82992217
3-amino-4-[(4-chlorophenyl)methylamino]-N,N-dimethylbenzamide
CID 82991282

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide (CID 82992028) is 3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide is CC(CO)CNc1ccc(C(=O)N(C)C)cc1N.
What is the InChIKey of 3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide?
The InChIKey is KCIKRRMDPQCKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(8-17)7-15-12-5-4-10(6-11(12)14)13(18)16(2)3/h4-6,9,15,17H,7-8,14H2,1-3H3.
What are the key properties of 3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide?
3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide has a molecular weight of 251.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 82992028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).