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

C13H20N2O2S — CID 82989698

IUPAC3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
SMILESCC(CO)CSc1ccc(C(=O)N(C)C)cc1N
InChIInChI=1S/C13H20N2O2S/c1-9(7-16)8-18-12-5-4-10(6-11(12)14)13(17)15(2)3/h4-6,9,16H,7-8,14H2,1-3H3
InChIKeyIBEWXXDPXORTEI-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.69
Rot. Bonds5

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

3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide (PubChem CID 82989698) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
PubChem CID82989698
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
SMILESCC(CO)CSc1ccc(C(=O)N(C)C)cc1N
InChIInChI=1S/C13H20N2O2S/c1-9(7-16)8-18-12-5-4-10(6-11(12)14)13(17)15(2)3/h4-6,9,16H,7-8,14H2,1-3H3
InChIKeyIBEWXXDPXORTEI-UHFFFAOYSA-N
XLogP1.69
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
CID 66103743
3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide
CID 82990247
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzamide
CID 66105071
3-amino-4-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzamide
CID 82989699
3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
CID 82992028
3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol
CID 66105283
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide
CID 106155281
3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
CID 82988624
3-amino-N-ethyl-4-ethylsulfanylbenzamide
CID 83000148
3-amino-N,N-dimethyl-4-(4-methylpentan-2-yloxy)benzamide
CID 82993187
3-amino-4-(2,2-difluoroethoxy)-N,N-dimethylbenzamide
CID 82992258
3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 82989401

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide?
The IUPAC name of 3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide (CID 82989698) is 3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide.
What is the SMILES notation for 3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide?
The canonical SMILES for 3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide is CC(CO)CSc1ccc(C(=O)N(C)C)cc1N.
What is the InChIKey of 3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide?
The InChIKey is IBEWXXDPXORTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(7-16)8-18-12-5-4-10(6-11(12)14)13(17)15(2)3/h4-6,9,16H,7-8,14H2,1-3H3.
What are the key properties of 3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide?
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide has a molecular weight of 268.38 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide is sourced from PubChem (CID 82989698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).