N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine

C17H27NOS — CID 105179032

IUPACN-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(OC)cc1C)C1(C)CCCS1
InChIInChI=1S/C17H27NOS/c1-6-18-16(17(4)8-7-9-20-17)14-10-13(3)15(19-5)11-12(14)2/h10-11,16,18H,6-9H2,1-5H3
InChIKeyUDTSDNLBVKVABE-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.25
Rot. Bonds5

About N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine

N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine (PubChem CID 105179032) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
PubChem CID105179032
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(OC)cc1C)C1(C)CCCS1
InChIInChI=1S/C17H27NOS/c1-6-18-16(17(4)8-7-9-20-17)14-10-13(3)15(19-5)11-12(14)2/h10-11,16,18H,6-9H2,1-5H3
InChIKeyUDTSDNLBVKVABE-UHFFFAOYSA-N
XLogP4.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 103524435
N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 105164486
N-[(3-methoxy-2-pyridinyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 114054541
1-(1-methoxycyclobutyl)-1-(4-methoxy-2,5-dimethylphenyl)-N-methylmethanamine
CID 116714296
[(4-methoxy-2,5-dimethylphenyl)-(1-methylcyclopropyl)methyl]hydrazine
CID 105253560
N-[(1-methylpyrazol-3-yl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 103134725
N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-(thian-4-yl)ethanamine
CID 105179151
N-[(2-methylthiolan-2-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 102710043
N-[(4-methoxy-2,5-dimethylphenyl)-pyridazin-4-ylmethyl]ethanamine
CID 105179018
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine
CID 105184226
N-ethyl-2-methoxy-1-(2-methylthiolan-2-yl)ethanamine
CID 105165560
N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-propylpentan-1-amine
CID 105032924

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine (CID 105179032) is N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine is CCNC(c1cc(C)c(OC)cc1C)C1(C)CCCS1.
What is the InChIKey of N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
The InChIKey is UDTSDNLBVKVABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-6-18-16(17(4)8-7-9-20-17)14-10-13(3)15(19-5)11-12(14)2/h10-11,16,18H,6-9H2,1-5H3.
What are the key properties of N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine has a molecular weight of 293.48 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 105179032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).