4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline

C18H22N2O2 — CID 10334860

IUPAC4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(N)cc1)CC2
InChIInChI=1S/C18H22N2O2/c1-21-17-9-14-7-8-20(12-15(14)10-18(17)22-2)11-13-3-5-16(19)6-4-13/h3-6,9-10H,7-8,11-12,19H2,1-2H3
InChIKeyZFPNHOOYXRDLQF-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.84
Rot. Bonds4

About 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline

4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline (PubChem CID 10334860) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
PubChem CID10334860
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(N)cc1)CC2
InChIInChI=1S/C18H22N2O2/c1-21-17-9-14-7-8-20(12-15(14)10-18(17)22-2)11-13-3-5-16(19)6-4-13/h3-6,9-10H,7-8,11-12,19H2,1-2H3
InChIKeyZFPNHOOYXRDLQF-UHFFFAOYSA-N
XLogP2.84
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride
CID 21161757
N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 90704573
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
6,7-dimethoxy-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 3772747
4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline
CID 19974556
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 87947050

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
The IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline (CID 10334860) is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
The canonical SMILES for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline is COc1cc2c(cc1OC)CN(Cc1ccc(N)cc1)CC2.
What is the InChIKey of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
The InChIKey is ZFPNHOOYXRDLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-21-17-9-14-7-8-20(12-15(14)10-18(17)22-2)11-13-3-5-16(19)6-4-13/h3-6,9-10H,7-8,11-12,19H2,1-2H3.
What are the key properties of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline has a molecular weight of 298.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline is sourced from PubChem (CID 10334860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).