N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine

C18H29NS — CID 80626607

IUPACN-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(C)cc(C)c1)C1CCCCS1
InChIInChI=1S/C18H29NS/c1-4-8-19-17(18-7-5-6-9-20-18)13-16-11-14(2)10-15(3)12-16/h10-12,17-19H,4-9,13H2,1-3H3
InChIKeyMEFGRMDGUIFHJI-UHFFFAOYSA-N
MW291.50 g/mol
LogP4.50
Rot. Bonds6

About N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine

N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine (PubChem CID 80626607) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
PubChem CID80626607
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC NameN-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(C)cc(C)c1)C1CCCCS1
InChIInChI=1S/C18H29NS/c1-4-8-19-17(18-7-5-6-9-20-18)13-16-11-14(2)10-15(3)12-16/h10-12,17-19H,4-9,13H2,1-3H3
InChIKeyMEFGRMDGUIFHJI-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(thian-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 80626191
N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627216
N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 103040343
N-[2-(2,4-dichlorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626945
N-[2-(2,5-difluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626944
N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 80626497
N-[1-(thian-2-yl)-2-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 80626828
N-[(3,5-dimethylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626640
N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627528
N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626635
N-[2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627452
N-methyl-2-(3-methylphenyl)-1-(thian-2-yl)ethanamine
CID 80627266

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine (CID 80626607) is N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(C)cc(C)c1)C1CCCCS1.
What is the InChIKey of N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
The InChIKey is MEFGRMDGUIFHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-4-8-19-17(18-7-5-6-9-20-18)13-16-11-14(2)10-15(3)12-16/h10-12,17-19H,4-9,13H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine has a molecular weight of 291.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 80626607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).