N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine

C18H21NO2S — CID 44587389

IUPACN-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine
SMILESCNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1SC
InChIInChI=1S/C18H21NO2S/c1-19-11-16-18(14-8-4-3-7-13(14)12-20-16)21-15-9-5-6-10-17(15)22-2/h3-10,16,18-19H,11-12H2,1-2H3/t16-,18+/m1/s1
InChIKeyAKOJURNFNIUCOV-AEFFLSMTSA-N
MW315.44 g/mol
LogP3.65
Rot. Bonds5

About N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine

N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine (PubChem CID 44587389) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine
PubChem CID44587389
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC NameN-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine
SMILESCNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1SC
InChIInChI=1S/C18H21NO2S/c1-19-11-16-18(14-8-4-3-7-13(14)12-20-16)21-15-9-5-6-10-17(15)22-2/h3-10,16,18-19H,11-12H2,1-2H3/t16-,18+/m1/s1
InChIKeyAKOJURNFNIUCOV-AEFFLSMTSA-N
XLogP3.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine with MolForge

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Related Compounds

(S)-2-[(R)-(2-Ethoxy-phenoxy)-phenyl-methyl]-morpholine
CID 11594827
(2S)-2-[(S)-[2-(2-fluoroethoxy)phenyl]sulfanyl-phenylmethyl]morpholine
CID 44457051
((3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl)-N-methylmethanamine
CID 11949672
((3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl)-N-methylmethanamine
CID 24969452
(2S)-2-[(S)-(2-methylsulfanylphenoxy)-phenylmethyl]morpholine
CID 44457059
N-methyl((3R,4R)-4-(o-tolyloxy)thiochroman-3-yl)methanamine
CID 44587385
N-methyl((3S,4S)-4-(2-(methylthio)phenoxy)-3,4-dihydro-1H-isochromen-3-yl)methanamine
CID 44587390
((3R,4R)-4-(o-tolyloxy)-3,4-dihydro-1H-isochromen-3-yl)methanamine
CID 44587446
N-methyl((3R,4R)-4-(2-(trifluoromethyl)phenoxy)-3,4-dihydro-1H-isochromen-3-yl)methanamine
CID 44587449
((3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl)-N-methylmethanamine
CID 44587472
((3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl)-N-methylmethanamine
CID 44587473
N-methyl((3S,4R)-4-(o-tolyloxy)-3,4-dihydro-1H-isochromen-3-yl)methanamine
CID 44587484

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The IUPAC name of N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine (CID 44587389) is N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine is CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1SC.
What is the InChIKey of N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The InChIKey is AKOJURNFNIUCOV-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-19-11-16-18(14-8-4-3-7-13(14)12-20-16)21-15-9-5-6-10-17(15)22-2/h3-10,16,18-19H,11-12H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine has a molecular weight of 315.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine is sourced from PubChem (CID 44587389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).