4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline

C18H22N2O2 — CID 19974556

IUPAC4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(N)cc1)C2
InChIInChI=1S/C18H22N2O2/c1-21-17-9-14-11-20(12-15(14)10-18(17)22-2)8-7-13-3-5-16(19)6-4-13/h3-6,9-10H,7-8,11-12,19H2,1-2H3
InChIKeyDSFRAAWBVFIENO-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.84
Rot. Bonds5

About 4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline

4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline (PubChem CID 19974556) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline
PubChem CID19974556
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(N)cc1)C2
InChIInChI=1S/C18H22N2O2/c1-21-17-9-14-11-20(12-15(14)10-18(17)22-2)8-7-13-3-5-16(19)6-4-13/h3-6,9-10H,7-8,11-12,19H2,1-2H3
InChIKeyDSFRAAWBVFIENO-UHFFFAOYSA-N
XLogP2.84
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
CID 10041227
4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride
CID 21161757
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 94778704
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
2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453579
6,7-dimethoxy-2-[2-[4-(triazol-1-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 174718958
2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide
CID 70011881
4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]aniline
CID 10447541
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline?
The IUPAC name of 4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline (CID 19974556) is 4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline is COc1cc2c(cc1OC)CN(CCc1ccc(N)cc1)C2.
What is the InChIKey of 4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline?
The InChIKey is DSFRAAWBVFIENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-21-17-9-14-11-20(12-15(14)10-18(17)22-2)8-7-13-3-5-16(19)6-4-13/h3-6,9-10H,7-8,11-12,19H2,1-2H3.
What are the key properties of 4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline?
4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline has a molecular weight of 298.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline is sourced from PubChem (CID 19974556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).