N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine

C14H21NO2S — CID 79941817

IUPACN-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine
SMILESCCOc1cc(NC2CSC(C)C2)ccc1OC
InChIInChI=1S/C14H21NO2S/c1-4-17-14-8-11(5-6-13(14)16-3)15-12-7-10(2)18-9-12/h5-6,8,10,12,15H,4,7,9H2,1-3H3
InChIKeyVEPJKGGUHSRUMK-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.40
Rot. Bonds5

About N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine

N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine (PubChem CID 79941817) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine
PubChem CID79941817
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine
SMILESCCOc1cc(NC2CSC(C)C2)ccc1OC
InChIInChI=1S/C14H21NO2S/c1-4-17-14-8-11(5-6-13(14)16-3)15-12-7-10(2)18-9-12/h5-6,8,10,12,15H,4,7,9H2,1-3H3
InChIKeyVEPJKGGUHSRUMK-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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

3-ethoxy-4-methoxy-N-(3-methylcyclobutyl)aniline
CID 104860047
N-cyclopentyl-3-ethoxy-4-methoxyaniline
CID 43729865
4-(3-ethoxy-4-methoxyanilino)cyclohexan-1-ol
CID 106594039
N-(3-ethoxy-4-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658448
N-(3-ethoxy-4-methoxyphenyl)-1-methylazepan-4-amine
CID 65070278
3-N-(4-ethoxy-3-methoxyphenyl)cyclopentane-1,3-diamine
CID 79461999
N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
CID 79948684
N-(5-chloro-2-methoxyphenyl)-5-methylthiolan-3-amine
CID 79941779
N-[4-(2-methoxyethoxy)phenyl]-5-methylthiolan-3-amine
CID 79942281
N-(4-ethoxy-3-methoxyphenyl)-1,2,5-trimethylpiperidin-4-amine
CID 43717361
2-[3-[(5-methylthiolan-3-yl)amino]phenoxy]acetamide
CID 79941354
3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline
CID 104860046

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine?
The IUPAC name of N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine (CID 79941817) is N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine.
What is the SMILES notation for N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine?
The canonical SMILES for N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine is CCOc1cc(NC2CSC(C)C2)ccc1OC.
What is the InChIKey of N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine?
The InChIKey is VEPJKGGUHSRUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-17-14-8-11(5-6-13(14)16-3)15-12-7-10(2)18-9-12/h5-6,8,10,12,15H,4,7,9H2,1-3H3.
What are the key properties of N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine?
N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine has a molecular weight of 267.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-4-methoxyphenyl)-5-methylthiolan-3-amine is sourced from PubChem (CID 79941817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).