(1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine

C20H27NO2S — CID 97322369

IUPAC(1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine
SMILESCc1ccsc1[C@H](C)NCc1cccc(COC2CCOCC2)c1
InChIInChI=1S/C20H27NO2S/c1-15-8-11-24-20(15)16(2)21-13-17-4-3-5-18(12-17)14-23-19-6-9-22-10-7-19/h3-5,8,11-12,16,19,21H,6-7,9-10,13-14H2,1-2H3/t16-/m0/s1
InChIKeyBJDJPGCYRQRERD-INIZCTEOSA-N
MW345.51 g/mol
LogP4.60
Rot. Bonds7

About (1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine

(1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine (PubChem CID 97322369) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is (1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine
PubChem CID97322369
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Name(1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine
SMILESCc1ccsc1[C@H](C)NCc1cccc(COC2CCOCC2)c1
InChIInChI=1S/C20H27NO2S/c1-15-8-11-24-20(15)16(2)21-13-17-4-3-5-18(12-17)14-23-19-6-9-22-10-7-19/h3-5,8,11-12,16,19,21H,6-7,9-10,13-14H2,1-2H3/t16-/m0/s1
InChIKeyBJDJPGCYRQRERD-INIZCTEOSA-N
XLogP4.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine?
The IUPAC name of (1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine (CID 97322369) is (1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine is Cc1ccsc1[C@H](C)NCc1cccc(COC2CCOCC2)c1.
What is the InChIKey of (1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine?
The InChIKey is BJDJPGCYRQRERD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-15-8-11-24-20(15)16(2)21-13-17-4-3-5-18(12-17)14-23-19-6-9-22-10-7-19/h3-5,8,11-12,16,19,21H,6-7,9-10,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine?
(1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine has a molecular weight of 345.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methylthiophen-2-yl)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 97322369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).