4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide

C13H21N3O2 — CID 79248207

IUPAC4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N)cc1N[C@H](CO)C(C)C
InChIInChI=1S/C13H21N3O2/c1-8(2)12(7-17)16-11-6-9(14)4-5-10(11)13(18)15-3/h4-6,8,12,16-17H,7,14H2,1-3H3,(H,15,18)/t12-/m1/s1
InChIKeyDTCNNHKAOMNOER-GFCCVEGCSA-N
MW251.33 g/mol
LogP1.06
Rot. Bonds5

About 4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide

4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide (PubChem CID 79248207) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide
PubChem CID79248207
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N)cc1N[C@H](CO)C(C)C
InChIInChI=1S/C13H21N3O2/c1-8(2)12(7-17)16-11-6-9(14)4-5-10(11)13(18)15-3/h4-6,8,12,16-17H,7,14H2,1-3H3,(H,15,18)/t12-/m1/s1
InChIKeyDTCNNHKAOMNOER-GFCCVEGCSA-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'}

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Related Compounds

4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide
CID 106155092
4-amino-N-methyl-2-(1-methylsulfonylpropan-2-ylamino)benzamide
CID 64630405
4-amino-2-[1-(dimethylamino)propan-2-ylamino]-N-methylbenzamide
CID 82946067
4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide
CID 113476993
(2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol
CID 79248045
4-amino-2-[(4-hydroxy-2,2-dimethylbutyl)amino]-N-methylbenzamide
CID 106140800
4-amino-N-methyl-2-(4-propan-2-yloxybutylamino)benzamide
CID 106006969
4-amino-2-[[2-(hydroxymethyl)cyclopentyl]amino]-N-methylbenzamide
CID 106358913
4-amino-2-(3,3-dimethylbutan-2-ylamino)benzamide
CID 113457683
4-amino-N-methyl-2-(3-methylbutylsulfanyl)benzamide
CID 107748130
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79250086
5-amino-2-(ethylamino)-N-methylbenzamide
CID 100637917

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide (CID 79248207) is 4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(N)cc1N[C@H](CO)C(C)C.
What is the InChIKey of 4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide?
The InChIKey is DTCNNHKAOMNOER-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-8(2)12(7-17)16-11-6-9(14)4-5-10(11)13(18)15-3/h4-6,8,12,16-17H,7,14H2,1-3H3,(H,15,18)/t12-/m1/s1.
What are the key properties of 4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide?
4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]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 4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 79248207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).