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

C13H20N2O3S — CID 106242351

IUPAC3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide
SMILESCOc1c(N)cccc1C(=O)NCC(C)(O)CSC
InChIInChI=1S/C13H20N2O3S/c1-13(17,8-19-3)7-15-12(16)9-5-4-6-10(14)11(9)18-2/h4-6,17H,7-8,14H2,1-3H3,(H,15,16)
InChIKeyKXTOXTNOXDWOAL-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.12
Rot. Bonds6

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

3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide (PubChem CID 106242351) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide.

Molecular Properties

Compound Name3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide
PubChem CID106242351
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide
SMILESCOc1c(N)cccc1C(=O)NCC(C)(O)CSC
InChIInChI=1S/C13H20N2O3S/c1-13(17,8-19-3)7-15-12(16)9-5-4-6-10(14)11(9)18-2/h4-6,17H,7-8,14H2,1-3H3,(H,15,16)
InChIKeyKXTOXTNOXDWOAL-UHFFFAOYSA-N
XLogP1.12
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide
CID 90523042
3-amino-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-methoxybenzamide
CID 106274696
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3-dimethylbenzamide
CID 103682088
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
CID 106244371
3-amino-N-(4-hydroxybutyl)-2-methoxybenzamide
CID 106840121
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methoxybenzamide
CID 90522960
3-amino-N-(5-hydroxypentyl)-2-methoxybenzamide
CID 107316263
tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate
CID 104932608
3-amino-N-[(2S)-2-hydroxypropyl]-2-methoxybenzamide
CID 107211143
N-(2-hydroxy-2-methylpropyl)-2-methoxy-3-methylbenzamide
CID 118462789
2-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 106249207
N-(2-hydroxy-2-methylpropyl)-2,3-dimethoxybenzamide
CID 65110006

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide?
The IUPAC name of 3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide (CID 106242351) is 3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide.
What is the SMILES notation for 3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide?
The canonical SMILES for 3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide is COc1c(N)cccc1C(=O)NCC(C)(O)CSC.
What is the InChIKey of 3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide?
The InChIKey is KXTOXTNOXDWOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13(17,8-19-3)7-15-12(16)9-5-4-6-10(14)11(9)18-2/h4-6,17H,7-8,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide?
3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide has a molecular weight of 284.38 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide is sourced from PubChem (CID 106242351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).