N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine

C16H25NOS — CID 103435388

IUPACN-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(C)c1OC)C1CCSC1
InChIInChI=1S/C16H25NOS/c1-5-17-15(13-8-9-19-10-13)14-7-6-11(2)12(3)16(14)18-4/h6-7,13,15,17H,5,8-10H2,1-4H3
InChIKeyIXJATBSVDYDVFX-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.72
Rot. Bonds5

About N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine

N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine (PubChem CID 103435388) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine
PubChem CID103435388
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(C)c1OC)C1CCSC1
InChIInChI=1S/C16H25NOS/c1-5-17-15(13-8-9-19-10-13)14-7-6-11(2)12(3)16(14)18-4/h6-7,13,15,17H,5,8-10H2,1-4H3
InChIKeyIXJATBSVDYDVFX-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyclohexyl-(2-methoxy-3,4-dimethylphenyl)methyl]ethanamine
CID 103433380
(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methanamine
CID 103435508
N-[(2-methoxy-3,4-dimethylphenyl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 103433620
N-[(2-methoxy-3,4-dimethylphenyl)-(oxolan-2-yl)methyl]ethanamine
CID 103433591
N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105094654
N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine
CID 105143428
[(3-ethylcyclopentyl)-(2-methoxy-3,4-dimethylphenyl)methyl]hydrazine
CID 103435992
N-[(2-methoxy-3,4-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine
CID 103435298
N-[cyclopropyl-(2,3-dimethoxyphenyl)methyl]ethanamine
CID 105157205
(4-ethylcyclohexyl)-(2-methoxy-3,4-dimethylphenyl)methanamine
CID 103433606
[cycloheptyl-(2-methoxy-3,4-dimethylphenyl)methyl]hydrazine
CID 103435988
N-[(4-cyclopropyloxyphenyl)-(thiolan-3-yl)methyl]ethanamine
CID 105188447

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine (CID 103435388) is N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine is CCNC(c1ccc(C)c(C)c1OC)C1CCSC1.
What is the InChIKey of N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine?
The InChIKey is IXJATBSVDYDVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-5-17-15(13-8-9-19-10-13)14-7-6-11(2)12(3)16(14)18-4/h6-7,13,15,17H,5,8-10H2,1-4H3.
What are the key properties of N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine?
N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine has a molecular weight of 279.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 103435388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).