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

C18H21NO2 — CID 44587484

IUPACN-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine
SMILESCNC[C@@H]1OCc2ccccc2[C@H]1Oc1ccccc1C
InChIInChI=1S/C18H21NO2/c1-13-7-3-6-10-16(13)21-18-15-9-5-4-8-14(15)12-20-17(18)11-19-2/h3-10,17-19H,11-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyFHNHVNKWEHYJDJ-ZWKOTPCHSA-N
MW283.37 g/mol
LogP3.23
Rot. Bonds4

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

N-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine (PubChem CID 44587484) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine
PubChem CID44587484
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine
SMILESCNC[C@@H]1OCc2ccccc2[C@H]1Oc1ccccc1C
InChIInChI=1S/C18H21NO2/c1-13-7-3-6-10-16(13)21-18-15-9-5-4-8-14(15)12-20-17(18)11-19-2/h3-10,17-19H,11-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyFHNHVNKWEHYJDJ-ZWKOTPCHSA-N
XLogP3.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
CID 58752426
N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine
CID 44587385
(2S,4R)-N-methyl-4-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 24969453
ethanol;[1-(2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]methanamine
CID 143367533
N,N-dimethyl-1-[4-(2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methanamine
CID 75053205
1-(2-methylphenoxy)-2,3-dihydro-1H-indene
CID 57123599
N-methyl-1,3-dihydro-2-benzofuran-1-amine
CID 141076317
N-methyl-1-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanamine
CID 94558305
2-(2-methylphenoxy)oxetane
CID 23394730
(1R,2R)-2-methyl-1-(2-methylphenoxy)-3,4-dihydro-1H-naphthalen-2-ol
CID 71100005
(3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol
CID 58752436
(1R,2S)-1-(2-methylphenoxy)spiro[1,3-dihydroindene-2,2'-morpholine]
CID 58767621

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The IUPAC name of N-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine (CID 44587484) is N-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine is CNC[C@@H]1OCc2ccccc2[C@H]1Oc1ccccc1C.
What is the InChIKey of N-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The InChIKey is FHNHVNKWEHYJDJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-7-3-6-10-16(13)21-18-15-9-5-4-8-14(15)12-20-17(18)11-19-2/h3-10,17-19H,11-12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of N-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
N-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine has a molecular weight of 283.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3S,4R)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine is sourced from PubChem (CID 44587484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).