4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline

C19H23NO3 — CID 129364828

IUPAC4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(N(C)C)cc1)OCC2
InChIInChI=1S/C19H23NO3/c1-20(2)15-7-5-13(6-8-15)19-16-12-18(22-4)17(21-3)11-14(16)9-10-23-19/h5-8,11-12,19H,9-10H2,1-4H3/t19-/m0/s1
InChIKeyCRYWEIWXMXWLTO-IBGZPJMESA-N
MW313.40 g/mol
LogP3.43
Rot. Bonds4

About 4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline

4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline (PubChem CID 129364828) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline
PubChem CID129364828
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(N(C)C)cc1)OCC2
InChIInChI=1S/C19H23NO3/c1-20(2)15-7-5-13(6-8-15)19-16-12-18(22-4)17(21-3)11-14(16)9-10-23-19/h5-8,11-12,19H,9-10H2,1-4H3/t19-/m0/s1
InChIKeyCRYWEIWXMXWLTO-IBGZPJMESA-N
XLogP3.43
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-N,N-dimethylaniline
CID 11551393
6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isochromene
CID 5306966
3-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-9-methylcarbazole
CID 7328419
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)phenyl]-N-oxidohydroxylamine
CID 163172007
2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)benzoic acid
CID 54125547
4-[(1S)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N,N-dimethylaniline
CID 728889
4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline
CID 162403120
4-[(1S,4S,11bR)-9,10-dimethoxy-1-methyl-2,3,4,6,7,11b-hexahydro-1H-pyrimido[6,1-a]isoquinolin-4-yl]-N,N-dimethylaniline
CID 102399331
(1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol
CID 101436281
(1R,3S)-6,7-dimethoxy-3-methyl-1-phenyl-3,4-dihydro-1H-isochromene
CID 129405533
4-(6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazol-3-yl)-N,N-dimethylaniline
CID 71592309
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline (CID 129364828) is 4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline is COc1cc2c(cc1OC)[C@H](c1ccc(N(C)C)cc1)OCC2.
What is the InChIKey of 4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline?
The InChIKey is CRYWEIWXMXWLTO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23NO3/c1-20(2)15-7-5-13(6-8-15)19-16-12-18(22-4)17(21-3)11-14(16)9-10-23-19/h5-8,11-12,19H,9-10H2,1-4H3/t19-/m0/s1.
What are the key properties of 4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline?
4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline has a molecular weight of 313.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 129364828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).