N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine

C31H28N2O — CID 142740524

IUPACN-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine
SMILESCOc1cccc(-c2c(-c3ccccc3C)nc(NCc3ccccc3)c3ccc(C)cc23)c1
InChIInChI=1S/C31H28N2O/c1-21-16-17-27-28(18-21)29(24-13-9-14-25(19-24)34-3)30(26-15-8-7-10-22(26)2)33-31(27)32-20-23-11-5-4-6-12-23/h4-19H,20H2,1-3H3,(H,32,33)
InChIKeyIABZMHUPQJXUBC-UHFFFAOYSA-N
MW444.58 g/mol
LogP7.81
Rot. Bonds6

About N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine

N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine (PubChem CID 142740524) has the molecular formula C31H28N2O and a molecular weight of 444.58 g/mol. Its IUPAC name is N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine
PubChem CID142740524
Molecular FormulaC31H28N2O
Molecular Weight444.58 g/mol
Exact Mass444.22
IUPAC NameN-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine
SMILESCOc1cccc(-c2c(-c3ccccc3C)nc(NCc3ccccc3)c3ccc(C)cc23)c1
InChIInChI=1S/C31H28N2O/c1-21-16-17-27-28(18-21)29(24-13-9-14-25(19-24)34-3)30(26-15-8-7-10-22(26)2)33-31(27)32-20-23-11-5-4-6-12-23/h4-19H,20H2,1-3H3,(H,32,33)
InChIKeyIABZMHUPQJXUBC-UHFFFAOYSA-N
XLogP7.81
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-3-(3-methylphenyl)isoquinolin-1-amine
CID 142740519
1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline
CID 154487575
2-(3-methoxyphenyl)-N-[(4-methylphenyl)methyl]aniline
CID 173372401
1-(3-methoxyphenyl)-7-methylnaphthalene
CID 59399527
N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-1-amine
CID 11246986
2-(3-methoxyphenyl)-1,4-dimethylbenzene
CID 66641424
2-N,4-N-dibenzyl-7-methoxyquinazoline-2,4-diamine
CID 46850885
N-benzyl-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71181024
4-chloro-N-[(4-methoxyphenyl)methyl]-6-methylphthalazin-1-amine
CID 87569694
N-benzyl-5,7-dimethyl-2-(2-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 808782
N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine
CID 3233960
2-ethylsulfanyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine
CID 69220007

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine?
The IUPAC name of N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine (CID 142740524) is N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine.
What is the SMILES notation for N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine?
The canonical SMILES for N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine is COc1cccc(-c2c(-c3ccccc3C)nc(NCc3ccccc3)c3ccc(C)cc23)c1.
What is the InChIKey of N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine?
The InChIKey is IABZMHUPQJXUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O/c1-21-16-17-27-28(18-21)29(24-13-9-14-25(19-24)34-3)30(26-15-8-7-10-22(26)2)33-31(27)32-20-23-11-5-4-6-12-23/h4-19H,20H2,1-3H3,(H,32,33).
What are the key properties of N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine?
N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine has a molecular weight of 444.58 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-methoxyphenyl)-6-methyl-3-(2-methylphenyl)isoquinolin-1-amine is sourced from PubChem (CID 142740524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).