3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride

C20H25ClFNO — CID 132777437

IUPAC3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCC1(c2cccc(F)c2)OCCc2ccccc21.Cl
InChIInChI=1S/C20H24FNO.ClH/c1-22(2)13-6-12-20(17-8-5-9-18(21)15-17)19-10-4-3-7-16(19)11-14-23-20;/h3-5,7-10,15H,6,11-14H2,1-2H3;1H
InChIKeyYQIVIRTUVHCAOB-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.41
Rot. Bonds5

About 3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride

3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 132777437) has the molecular formula C20H25ClFNO and a molecular weight of 349.88 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID132777437
Molecular FormulaC20H25ClFNO
Molecular Weight349.88 g/mol
Exact Mass349.16
IUPAC Name3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCC1(c2cccc(F)c2)OCCc2ccccc21.Cl
InChIInChI=1S/C20H24FNO.ClH/c1-22(2)13-6-12-20(17-8-5-9-18(21)15-17)19-10-4-3-7-16(19)11-14-23-20;/h3-5,7-10,15H,6,11-14H2,1-2H3;1H
InChIKeyYQIVIRTUVHCAOB-UHFFFAOYSA-N
XLogP4.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S)-5-chloro-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 11382036
(5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid
CID 66934100
(5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 66934090
3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide
CID 71587748
3-[4-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;oxalic acid
CID 46914753
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxamide
CID 10193515
1-[3-(dimethylamino)propyl]-1-(3-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile
CID 163199480
5-[3-(dimethylamino)propyl]-6,6-dimethyl-8,9-dihydro-7H-benzo[7]annulen-5-ol
CID 24834898
3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 122186374
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride
CID 57359137
tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane
CID 157395681
3-[1-(4-fluorophenyl)-5-(hydroperoxymethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 22956602

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride (CID 132777437) is 3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCC1(c2cccc(F)c2)OCCc2ccccc21.Cl.
What is the InChIKey of 3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is YQIVIRTUVHCAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO.ClH/c1-22(2)13-6-12-20(17-8-5-9-18(21)15-17)19-10-4-3-7-16(19)11-14-23-20;/h3-5,7-10,15H,6,11-14H2,1-2H3;1H.
What are the key properties of 3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride?
3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 349.88 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)-3,4-dihydroisochromen-1-yl]-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 132777437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).