(1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine

C19H23NO2S — CID 95973403

IUPAC(1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine
SMILESCOc1ccc([C@@H](NCc2ccc([S@](C)=O)cc2)C2CC2)cc1
InChIInChI=1S/C19H23NO2S/c1-22-17-9-7-16(8-10-17)19(15-5-6-15)20-13-14-3-11-18(12-4-14)23(2)21/h3-4,7-12,15,19-20H,5-6,13H2,1-2H3/t19-,23-/m0/s1
InChIKeyCHMMINRBBGWTPN-CVDCTZTESA-N
MW329.47 g/mol
LogP3.67
Rot. Bonds7

About (1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine

(1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine (PubChem CID 95973403) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is (1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name(1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine
PubChem CID95973403
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name(1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine
SMILESCOc1ccc([C@@H](NCc2ccc([S@](C)=O)cc2)C2CC2)cc1
InChIInChI=1S/C19H23NO2S/c1-22-17-9-7-16(8-10-17)19(15-5-6-15)20-13-14-3-11-18(12-4-14)23(2)21/h3-4,7-12,15,19-20H,5-6,13H2,1-2H3/t19-,23-/m0/s1
InChIKeyCHMMINRBBGWTPN-CVDCTZTESA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine?
The IUPAC name of (1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine (CID 95973403) is (1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine.
What is the SMILES notation for (1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine?
The canonical SMILES for (1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine is COc1ccc([C@@H](NCc2ccc([S@](C)=O)cc2)C2CC2)cc1.
What is the InChIKey of (1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine?
The InChIKey is CHMMINRBBGWTPN-CVDCTZTESA-N. The full InChI is InChI=1S/C19H23NO2S/c1-22-17-9-7-16(8-10-17)19(15-5-6-15)20-13-14-3-11-18(12-4-14)23(2)21/h3-4,7-12,15,19-20H,5-6,13H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of (1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine?
(1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine has a molecular weight of 329.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopropyl-1-(4-methoxyphenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]methanamine is sourced from PubChem (CID 95973403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).