N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine

C13H19NO2S — CID 102670987

IUPACN-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine
SMILESCOc1ccc(NC2CCSC2C)c(OC)c1
InChIInChI=1S/C13H19NO2S/c1-9-11(6-7-17-9)14-12-5-4-10(15-2)8-13(12)16-3/h4-5,8-9,11,14H,6-7H2,1-3H3
InChIKeyCYRFDNZUEVEJQG-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.01
Rot. Bonds4

About N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine

N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine (PubChem CID 102670987) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine
PubChem CID102670987
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine
SMILESCOc1ccc(NC2CCSC2C)c(OC)c1
InChIInChI=1S/C13H19NO2S/c1-9-11(6-7-17-9)14-12-5-4-10(15-2)8-13(12)16-3/h4-5,8-9,11,14H,6-7H2,1-3H3
InChIKeyCYRFDNZUEVEJQG-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine
CID 102670990
N-(2,5-dimethylcyclohexyl)-2,4-dimethoxyaniline
CID 64774711
N-(2,4-dimethoxyphenyl)bicyclo[2.2.1]heptan-2-amine
CID 61309711
2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid
CID 103231889
N-[2-(2-methoxyethoxy)-4-methylphenyl]-2-methylthiolan-3-amine
CID 102671001
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine
CID 79957831
N-cyclohex-2-en-1-yl-2,4-dimethoxyaniline
CID 107906285
2,4-dimethoxy-N-methylaniline;ethane
CID 143206191
2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine
CID 114080058
(1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400254
N-(2,4-dimethoxyphenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81467101
N-(2,4-dimethoxyphenyl)-6,8-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-amine
CID 4650313

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine (CID 102670987) is N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine is COc1ccc(NC2CCSC2C)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine?
The InChIKey is CYRFDNZUEVEJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-11(6-7-17-9)14-12-5-4-10(15-2)8-13(12)16-3/h4-5,8-9,11,14H,6-7H2,1-3H3.
What are the key properties of N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine?
N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine has a molecular weight of 253.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine is sourced from PubChem (CID 102670987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).