4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide

C13H21N3O2S — CID 106155092

IUPAC4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N)cc1NC(C)C(CO)SC
InChIInChI=1S/C13H21N3O2S/c1-8(12(7-17)19-3)16-11-6-9(14)4-5-10(11)13(18)15-2/h4-6,8,12,16-17H,7,14H2,1-3H3,(H,15,18)
InChIKeyMZFSTRBIPQCQQP-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.15
Rot. Bonds6

About 4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide

4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide (PubChem CID 106155092) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide
PubChem CID106155092
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N)cc1NC(C)C(CO)SC
InChIInChI=1S/C13H21N3O2S/c1-8(12(7-17)19-3)16-11-6-9(14)4-5-10(11)13(18)15-2/h4-6,8,12,16-17H,7,14H2,1-3H3,(H,15,18)
InChIKeyMZFSTRBIPQCQQP-UHFFFAOYSA-N
XLogP1.15
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide
CID 79248207
4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide
CID 113476993
4-amino-N-methyl-2-(1-methylsulfonylpropan-2-ylamino)benzamide
CID 64630405
4-amino-2-[1-(dimethylamino)propan-2-ylamino]-N-methylbenzamide
CID 82946067
3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol
CID 106155075
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide
CID 106155281
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106154783
3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
CID 106154806
6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136901105
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
CID 106154972
4-amino-2-[(4-hydroxy-2,2-dimethylbutyl)amino]-N-methylbenzamide
CID 106140800

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide?
The IUPAC name of 4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide (CID 106155092) is 4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide.
What is the SMILES notation for 4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide?
The canonical SMILES for 4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide is CNC(=O)c1ccc(N)cc1NC(C)C(CO)SC.
What is the InChIKey of 4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide?
The InChIKey is MZFSTRBIPQCQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-8(12(7-17)19-3)16-11-6-9(14)4-5-10(11)13(18)15-2/h4-6,8,12,16-17H,7,14H2,1-3H3,(H,15,18).
What are the key properties of 4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide?
4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide has a molecular weight of 283.40 g/mol, XLogP of 1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide is sourced from PubChem (CID 106155092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).