N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine

C14H21NO2S — CID 79949733

IUPACN-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine
SMILESCOc1ccc(CNC2CSC(C)C2)c(OC)c1
InChIInChI=1S/C14H21NO2S/c1-10-6-12(9-18-10)15-8-11-4-5-13(16-2)7-14(11)17-3/h4-5,7,10,12,15H,6,8-9H2,1-3H3
InChIKeyVDYAGPBHUZGFNL-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.69
Rot. Bonds5

About N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine

N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine (PubChem CID 79949733) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine
PubChem CID79949733
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine
SMILESCOc1ccc(CNC2CSC(C)C2)c(OC)c1
InChIInChI=1S/C14H21NO2S/c1-10-6-12(9-18-10)15-8-11-4-5-13(16-2)7-14(11)17-3/h4-5,7,10,12,15H,6,8-9H2,1-3H3
InChIKeyVDYAGPBHUZGFNL-UHFFFAOYSA-N
XLogP2.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]cyclododecanamine;hydrochloride
CID 21435442
N-[(2,4-dimethoxyphenyl)methyl]-3-ethylcyclopentan-1-amine
CID 64500923
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine
CID 79942525
N-[(2,4-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
CID 2852810
N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43177543
[3-[(2,4-dimethoxyphenyl)methylamino]cyclobutyl] N-tert-butylcarbamate
CID 170156478
N-[(2,4-dimethoxyphenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 43082086
2-[(2,4-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 62365081
N-[(2,5-dimethoxyphenyl)methyl]-3-methylcyclopentan-1-amine
CID 115651792
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
1-butyl-N-[(2,4-dimethoxyphenyl)methyl]piperidin-4-amine
CID 119127125
N-[(2,4-dimethoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 119107078

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine (CID 79949733) is N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine is COc1ccc(CNC2CSC(C)C2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine?
The InChIKey is VDYAGPBHUZGFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-6-12(9-18-10)15-8-11-4-5-13(16-2)7-14(11)17-3/h4-5,7,10,12,15H,6,8-9H2,1-3H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine?
N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine has a molecular weight of 267.39 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-5-methylthiolan-3-amine is sourced from PubChem (CID 79949733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).