2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile

C19H20N2O2 — CID 94778704

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCOc1ccc(CCN2Cc3ccc(C#N)cc3C2)cc1OC
InChIInChI=1S/C19H20N2O2/c1-22-18-6-4-14(10-19(18)23-2)7-8-21-12-16-5-3-15(11-20)9-17(16)13-21/h3-6,9-10H,7-8,12-13H2,1-2H3
InChIKeyAOMPLWMQPHFJIN-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.13
Rot. Bonds5

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile

2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 94778704) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
PubChem CID94778704
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCOc1ccc(CCN2Cc3ccc(C#N)cc3C2)cc1OC
InChIInChI=1S/C19H20N2O2/c1-22-18-6-4-14(10-19(18)23-2)7-8-21-12-16-5-3-15(11-20)9-17(16)13-21/h3-6,9-10H,7-8,12-13H2,1-2H3
InChIKeyAOMPLWMQPHFJIN-UHFFFAOYSA-N
XLogP3.13
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 82163922
4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline
CID 19974556
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453580
5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
CID 25149010
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
CID 117012812
1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide
CID 166290972
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile
CID 167905632
4-[2-(4-chlorophenoxy)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine;1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-methoxyphenoxy)ethyl]piperidine;1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine;4-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]ethoxy]benzonitrile
CID 173113381
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile (CID 94778704) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile is COc1ccc(CCN2Cc3ccc(C#N)cc3C2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is AOMPLWMQPHFJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-22-18-6-4-14(10-19(18)23-2)7-8-21-12-16-5-3-15(11-20)9-17(16)13-21/h3-6,9-10H,7-8,12-13H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 94778704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).