2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine

C14H21NO3S — CID 102671014

IUPAC2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine
SMILESCOc1cc(NC2CCSC2C)cc(OC)c1OC
InChIInChI=1S/C14H21NO3S/c1-9-11(5-6-19-9)15-10-7-12(16-2)14(18-4)13(8-10)17-3/h7-9,11,15H,5-6H2,1-4H3
InChIKeyWHQQQKFLVAIZTR-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.02
Rot. Bonds5

About 2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine

2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine (PubChem CID 102671014) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine.

Molecular Properties

Compound Name2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine
PubChem CID102671014
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine
SMILESCOc1cc(NC2CCSC2C)cc(OC)c1OC
InChIInChI=1S/C14H21NO3S/c1-9-11(5-6-19-9)15-10-7-12(16-2)14(18-4)13(8-10)17-3/h7-9,11,15H,5-6H2,1-4H3
InChIKeyWHQQQKFLVAIZTR-UHFFFAOYSA-N
XLogP3.02
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol
CID 102730861
2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol
CID 60898810
N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine
CID 102670987
N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline
CID 64776149
2-methyl-N-(3-methylphenyl)thiolan-3-amine
CID 102671005
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine
CID 79957831
N-(3-ethylphenyl)-2-methylthiolan-3-amine
CID 102671024
1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine
CID 80559249
N-[3-[(2-methylthiolan-3-yl)amino]phenyl]methanesulfonamide
CID 102671165
3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131142
N-(3,4,5-trimethoxyphenyl)azepan-4-amine
CID 103980388
2-methyl-N-(2,3,4,5,6-pentafluorophenyl)thiolan-3-amine
CID 114080093

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine?
The IUPAC name of 2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine (CID 102671014) is 2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine.
What is the SMILES notation for 2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine?
The canonical SMILES for 2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine is COc1cc(NC2CCSC2C)cc(OC)c1OC.
What is the InChIKey of 2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine?
The InChIKey is WHQQQKFLVAIZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9-11(5-6-19-9)15-10-7-12(16-2)14(18-4)13(8-10)17-3/h7-9,11,15H,5-6H2,1-4H3.
What are the key properties of 2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine?
2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine has a molecular weight of 283.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine is sourced from PubChem (CID 102671014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).