2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline

C22H22N2O — CID 3024615

IUPAC2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline
SMILESCOc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1N
InChIInChI=1S/C22H22N2O/c1-25-18-11-12-19-16(15-18)13-14-24(17-7-3-2-4-8-17)22(19)20-9-5-6-10-21(20)23/h2-12,15,22H,13-14,23H2,1H3
InChIKeyAKELMUVAOCPJQX-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.43
Rot. Bonds3

About 2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline

2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline (PubChem CID 3024615) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline.

Molecular Properties

Compound Name2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline
PubChem CID3024615
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline
SMILESCOc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1N
InChIInChI=1S/C22H22N2O/c1-25-18-11-12-19-16(15-18)13-14-24(17-7-3-2-4-8-17)22(19)20-9-5-6-10-21(20)23/h2-12,15,22H,13-14,23H2,1H3
InChIKeyAKELMUVAOCPJQX-UHFFFAOYSA-N
XLogP4.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Elacestrant
CID 23642301
2-Phenyl-1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 9953602
2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
CID 448915
1-[3-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-4-phenyl-piperazine
CID 10361439
2-(4-Methoxyphenyl)-2,3-dihydro-1h-perimidine
CID 256655
1-(7-Methoxynaphthalen-2-yl)piperazine
CID 44351692
6-Isoquinolinol,1,2,3,4-tetrahydro-2-phenyl-1-[4-[2-(1-piperidinyl)ethoxy]phenyl]-
CID 3325226
1-[3-(5-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-phenyl-piperazine
CID 10021562
1-[3-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-(3-trifluoromethyl-phenyl)-piperazine
CID 10025711
1-[3-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-phenyl-piperazine
CID 10406366
2-(3-methoxyphenyl)-2,3-dihydro-1H-perimidine
CID 256656
(R)-11-Amino-2-methoxyaporphine
CID 44568533

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline?
The IUPAC name of 2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline (CID 3024615) is 2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline.
What is the SMILES notation for 2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline?
The canonical SMILES for 2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline is COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1N.
What is the InChIKey of 2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline?
The InChIKey is AKELMUVAOCPJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-25-18-11-12-19-16(15-18)13-14-24(17-7-3-2-4-8-17)22(19)20-9-5-6-10-21(20)23/h2-12,15,22H,13-14,23H2,1H3.
What are the key properties of 2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline?
2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline has a molecular weight of 330.43 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)aniline is sourced from PubChem (CID 3024615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).