N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine

C23H20BrN3 — CID 10136776

IUPACN-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine
SMILESCc1ccc(Nc2ncc(CCc3cccnc3)c3ccccc23)cc1Br
InChIInChI=1S/C23H20BrN3/c1-16-8-11-19(13-22(16)24)27-23-21-7-3-2-6-20(21)18(15-26-23)10-9-17-5-4-12-25-14-17/h2-8,11-15H,9-10H2,1H3,(H,26,27)
InChIKeyOWLQASWOXILMEQ-UHFFFAOYSA-N
MW418.34 g/mol
LogP6.23
Rot. Bonds5

About N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine

N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine (PubChem CID 10136776) has the molecular formula C23H20BrN3 and a molecular weight of 418.34 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine
PubChem CID10136776
Molecular FormulaC23H20BrN3
Molecular Weight418.34 g/mol
Exact Mass417.08
IUPAC NameN-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine
SMILESCc1ccc(Nc2ncc(CCc3cccnc3)c3ccccc23)cc1Br
InChIInChI=1S/C23H20BrN3/c1-16-8-11-19(13-22(16)24)27-23-21-7-3-2-6-20(21)18(15-26-23)10-9-17-5-4-12-25-14-17/h2-8,11-15H,9-10H2,1H3,(H,26,27)
InChIKeyOWLQASWOXILMEQ-UHFFFAOYSA-N
XLogP6.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine
CID 10155407
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine
CID 10224420
3-bromo-4-methyl-N-(pyridin-3-ylmethyl)aniline
CID 39375964
5-bromo-N-(3-bromo-4-methylphenyl)pyrimidin-4-amine
CID 66318405
N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide
CID 109255309
N-[(2-methylphenyl)methyl]-2-pyridin-3-ylethanamine
CID 60761777
3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline
CID 114262038
N-(3-bromo-4-methylphenyl)-5-(pyridin-3-ylmethylamino)pyrazine-2-carboxamide
CID 109283435
CID 87963574
CID 87963574
3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952870
4-bromo-3-methyl-N-(2-pyridin-3-ylethyl)benzamide
CID 67386076
2,5-dibromo-4-methyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 80712268

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine?
The IUPAC name of N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine (CID 10136776) is N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine is Cc1ccc(Nc2ncc(CCc3cccnc3)c3ccccc23)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine?
The InChIKey is OWLQASWOXILMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3/c1-16-8-11-19(13-22(16)24)27-23-21-7-3-2-6-20(21)18(15-26-23)10-9-17-5-4-12-25-14-17/h2-8,11-15H,9-10H2,1H3,(H,26,27).
What are the key properties of N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine?
N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine has a molecular weight of 418.34 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine is sourced from PubChem (CID 10136776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).