2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol

C21H27NO3 — CID 19889941

IUPAC2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)CNC(C)CC2OCCc3ccccc32)cc1
InChIInChI=1S/C21H27NO3/c1-15(13-21-19-6-4-3-5-16(19)11-12-25-21)22-14-20(23)17-7-9-18(24-2)10-8-17/h3-10,15,20-23H,11-14H2,1-2H3
InChIKeyNXHAGWMXTLYUAD-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.41
Rot. Bonds7

About 2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol

2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol (PubChem CID 19889941) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol
PubChem CID19889941
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)CNC(C)CC2OCCc3ccccc32)cc1
InChIInChI=1S/C21H27NO3/c1-15(13-21-19-6-4-3-5-16(19)11-12-25-21)22-14-20(23)17-7-9-18(24-2)10-8-17/h3-10,15,20-23H,11-14H2,1-2H3
InChIKeyNXHAGWMXTLYUAD-UHFFFAOYSA-N
XLogP3.41
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(2-methoxyphenyl)ethanol
CID 19889936
2-(butan-2-ylamino)-1-(4-methoxyphenyl)ethanol
CID 60904151
N-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-yl]-2-methylpropan-2-amine
CID 14141282
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(3-methoxythiophen-2-yl)ethanol
CID 115809602
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanol
CID 115809555
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
CID 115809715
1-(4-methoxyphenyl)-2-(1-phenylethylamino)ethanol
CID 60766376
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 111386147
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 40918392
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylpentan-2-yl]hydrazine
CID 114984660
1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
CID 114983995
1-(3,4-dihydro-1H-isochromen-1-yl)-3-propan-2-yloxypropan-2-amine
CID 114984419

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol?
The IUPAC name of 2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol (CID 19889941) is 2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol is COc1ccc(C(O)CNC(C)CC2OCCc3ccccc32)cc1.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol?
The InChIKey is NXHAGWMXTLYUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15(13-21-19-6-4-3-5-16(19)11-12-25-21)22-14-20(23)17-7-9-18(24-2)10-8-17/h3-10,15,20-23H,11-14H2,1-2H3.
What are the key properties of 2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol?
2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol has a molecular weight of 341.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 19889941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).