N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine

C18H21NOS — CID 44587385

IUPACN-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine
SMILESCNC[C@H]1CSc2ccccc2[C@@H]1Oc1ccccc1C
InChIInChI=1S/C18H21NOS/c1-13-7-3-5-9-16(13)20-18-14(11-19-2)12-21-17-10-6-4-8-15(17)18/h3-10,14,18-19H,11-12H2,1-2H3/t14-,18+/m0/s1
InChIKeyPXFCLZUOFIJVNC-KBXCAEBGSA-N
MW299.44 g/mol
LogP4.06
Rot. Bonds4

About N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine

N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine (PubChem CID 44587385) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine
PubChem CID44587385
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine
SMILESCNC[C@H]1CSc2ccccc2[C@@H]1Oc1ccccc1C
InChIInChI=1S/C18H21NOS/c1-13-7-3-5-9-16(13)20-18-14(11-19-2)12-21-17-10-6-4-8-15(17)18/h3-10,14,18-19H,11-12H2,1-2H3/t14-,18+/m0/s1
InChIKeyPXFCLZUOFIJVNC-KBXCAEBGSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine?
The IUPAC name of N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine (CID 44587385) is N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine is CNC[C@H]1CSc2ccccc2[C@@H]1Oc1ccccc1C.
What is the InChIKey of N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine?
The InChIKey is PXFCLZUOFIJVNC-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H21NOS/c1-13-7-3-5-9-16(13)20-18-14(11-19-2)12-21-17-10-6-4-8-15(17)18/h3-10,14,18-19H,11-12H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine?
N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine has a molecular weight of 299.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine is sourced from PubChem (CID 44587385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).