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

C15H23NS — CID 80622039

IUPACN-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)cc1C)C1CCCS1
InChIInChI=1S/C15H23NS/c1-4-16-15(14-6-5-9-17-14)13-8-7-11(2)10-12(13)3/h7-8,10,14-16H,4-6,9H2,1-3H3
InChIKeyDQEWBRCCMNCWOW-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.85
Rot. Bonds4

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

N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine (PubChem CID 80622039) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine
PubChem CID80622039
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)cc1C)C1CCCS1
InChIInChI=1S/C15H23NS/c1-4-16-15(14-6-5-9-17-14)13-8-7-11(2)10-12(13)3/h7-8,10,14-16H,4-6,9H2,1-3H3
InChIKeyDQEWBRCCMNCWOW-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]hydrazine
CID 105255377
N-[(2-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622267
N-[(4-methyl-3-pyridinyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627741
N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 80622741
N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626492
N-[(2-chlorophenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627512
N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622510
N-[(2-ethoxyphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80621805
N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288
N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626389
N-[thiolan-2-yl(thiophen-2-yl)methyl]ethanamine
CID 80626522
N-[thiolan-2-yl(thiophen-3-yl)methyl]ethanamine
CID 80626981

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine (CID 80622039) is N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine is CCNC(c1ccc(C)cc1C)C1CCCS1.
What is the InChIKey of N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine?
The InChIKey is DQEWBRCCMNCWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-4-16-15(14-6-5-9-17-14)13-8-7-11(2)10-12(13)3/h7-8,10,14-16H,4-6,9H2,1-3H3.
What are the key properties of N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine?
N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine has a molecular weight of 249.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 80622039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).