2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine

C18H19N3O2 — CID 118355612

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine
SMILES[H]/N=c1/c2cc(N)ccc2ccn1Cc1ccc(OC)cc1OC
InChIInChI=1S/C18H19N3O2/c1-22-15-6-4-13(17(10-15)23-2)11-21-8-7-12-3-5-14(19)9-16(12)18(21)20/h3-10,20H,11,19H2,1-2H3/b20-18-
InChIKeyQKHNBJBGEWGQNM-ZZEZOPTASA-N
MW309.37 g/mol
LogP2.77
Rot. Bonds4

About 2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine

2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine (PubChem CID 118355612) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine
PubChem CID118355612
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine
SMILES[H]/N=c1/c2cc(N)ccc2ccn1Cc1ccc(OC)cc1OC
InChIInChI=1S/C18H19N3O2/c1-22-15-6-4-13(17(10-15)23-2)11-21-8-7-12-3-5-14(19)9-16(12)18(21)20/h3-10,20H,11,19H2,1-2H3/b20-18-
InChIKeyQKHNBJBGEWGQNM-ZZEZOPTASA-N
XLogP2.77
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[(2,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 82484405
1-[(2,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
CID 63362760
(2,4-dimethoxyphenyl)methanamine;4-methoxyaniline
CID 70411207
1-[(2,4-dimethoxyphenyl)methyl]pyrrole
CID 63363175
7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-1,8-naphthyridin-4-one
CID 171795802
[2-[(5-methoxyindol-1-yl)methyl]phenyl]methanamine
CID 43329869
4-[2-(2,4-dimethoxyphenyl)ethyl]aniline
CID 14256033
2-[(2,4-dimethoxyphenyl)methyl]-1,2-benzoselenazol-3-one
CID 166635160
1-[(2,4-dimethoxyphenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine
CID 63362626
1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-3,4-dicarboxylic acid
CID 123329362
2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one
CID 82151488
5-fluoro-2-[(5-methoxyindol-1-yl)methyl]aniline
CID 64768625

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine (CID 118355612) is 2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine is [H]/N=c1/c2cc(N)ccc2ccn1Cc1ccc(OC)cc1OC.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine?
The InChIKey is QKHNBJBGEWGQNM-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H19N3O2/c1-22-15-6-4-13(17(10-15)23-2)11-21-8-7-12-3-5-14(19)9-16(12)18(21)20/h3-10,20H,11,19H2,1-2H3/b20-18-.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine?
2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine has a molecular weight of 309.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-iminoisoquinolin-7-amine is sourced from PubChem (CID 118355612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).