N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine

C17H27NOS — CID 105140867

IUPACN-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)cc1)C1(C)CCCS1
InChIInChI=1S/C17H27NOS/c1-4-12-18-16(17(3)11-6-13-20-17)14-7-9-15(10-8-14)19-5-2/h7-10,16,18H,4-6,11-13H2,1-3H3
InChIKeyJJMNEPXBWXFBPU-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.41
Rot. Bonds7

About N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine

N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (PubChem CID 105140867) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
PubChem CID105140867
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)cc1)C1(C)CCCS1
InChIInChI=1S/C17H27NOS/c1-4-12-18-16(17(3)11-6-13-20-17)14-7-9-15(10-8-14)19-5-2/h7-10,16,18H,4-6,11-13H2,1-3H3
InChIKeyJJMNEPXBWXFBPU-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylthiolan-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 105100681
N-[(1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105104750
N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105173124
N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105167473
N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627828
1-[(4-ethoxyphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958660
N-[(2,2-dimethylcyclopropyl)-(4-ethoxyphenyl)methyl]propan-1-amine
CID 107001090
N-[cyclopropyl-(4-ethoxyphenyl)methyl]propan-1-amine
CID 43495185
3-(4-ethoxyphenyl)-3-(propylamino)propan-1-ol
CID 64812605
N-[2-(5-bromo-2-pyridinyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
CID 105181053
N-[(1-methoxycyclobutyl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 116714736
N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387279

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (CID 105140867) is N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(OCC)cc1)C1(C)CCCS1.
What is the InChIKey of N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The InChIKey is JJMNEPXBWXFBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-4-12-18-16(17(3)11-6-13-20-17)14-7-9-15(10-8-14)19-5-2/h7-10,16,18H,4-6,11-13H2,1-3H3.
What are the key properties of N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105140867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).