3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide

C12H18N2O2S — CID 114236445

IUPAC3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCN(C)C(=O)c1cccc(N)c1O
InChIInChI=1S/C12H18N2O2S/c1-14(7-4-8-17-2)12(16)9-5-3-6-10(13)11(9)15/h3,5-6,15H,4,7-8,13H2,1-2H3
InChIKeyQTIUUNVLXUVDRB-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.80
Rot. Bonds5

About 3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide

3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide (PubChem CID 114236445) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide
PubChem CID114236445
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCN(C)C(=O)c1cccc(N)c1O
InChIInChI=1S/C12H18N2O2S/c1-14(7-4-8-17-2)12(16)9-5-3-6-10(13)11(9)15/h3,5-6,15H,4,7-8,13H2,1-2H3
InChIKeyQTIUUNVLXUVDRB-UHFFFAOYSA-N
XLogP1.80
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydrazinyl-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112664377
3-amino-2-hydroxy-N-methoxy-N-methylbenzamide
CID 58735961
2-amino-4-bromo-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112658891
3-amino-2-hydroxy-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 106913813
3-amino-2-hydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 113386383
2-amino-N-(3-methoxypropyl)-N-methylbenzamide
CID 62983937
3-amino-N,2-dimethyl-N-(2-methylsulfonylethyl)benzamide
CID 79842599
2-fluoro-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)benzamide
CID 112698072
2-(3-aminophenyl)-N-methyl-N-(3-methylsulfanylpropyl)acetamide
CID 114236440
3-amino-N-butyl-N-cyclopropyl-2-hydroxybenzamide
CID 113386417
3-amino-N-butyl-2-ethoxy-N-methylbenzamide
CID 113386345
4-amino-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656326

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide?
The IUPAC name of 3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide (CID 114236445) is 3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide is CSCCCN(C)C(=O)c1cccc(N)c1O.
What is the InChIKey of 3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide?
The InChIKey is QTIUUNVLXUVDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14(7-4-8-17-2)12(16)9-5-3-6-10(13)11(9)15/h3,5-6,15H,4,7-8,13H2,1-2H3.
What are the key properties of 3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide?
3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide has a molecular weight of 254.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 114236445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).