N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine

C17H27NS — CID 80627216

IUPACN-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(CC)cc1)C1CCCS1
InChIInChI=1S/C17H27NS/c1-3-11-18-16(17-6-5-12-19-17)13-15-9-7-14(4-2)8-10-15/h7-10,16-18H,3-6,11-13H2,1-2H3
InChIKeyXOSZWWMJXWAQHF-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.06
Rot. Bonds7

About N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine

N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine (PubChem CID 80627216) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
PubChem CID80627216
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(CC)cc1)C1CCCS1
InChIInChI=1S/C17H27NS/c1-3-11-18-16(17-6-5-12-19-17)13-15-9-7-14(4-2)8-10-15/h7-10,16-18H,3-6,11-13H2,1-2H3
InChIKeyXOSZWWMJXWAQHF-UHFFFAOYSA-N
XLogP4.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine (CID 80627216) is N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(CC)cc1)C1CCCS1.
What is the InChIKey of N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The InChIKey is XOSZWWMJXWAQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-3-11-18-16(17-6-5-12-19-17)13-15-9-7-14(4-2)8-10-15/h7-10,16-18H,3-6,11-13H2,1-2H3.
What are the key properties of N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine has a molecular weight of 277.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 80627216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).