1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine

C17H23N3 — CID 82572469

IUPAC1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine
SMILESCNc1c(C)nc(N2CCCCCC2)c2ccccc12
InChIInChI=1S/C17H23N3/c1-13-16(18-2)14-9-5-6-10-15(14)17(19-13)20-11-7-3-4-8-12-20/h5-6,9-10,18H,3-4,7-8,11-12H2,1-2H3
InChIKeyFJDYBLKJUPDRHM-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.97
Rot. Bonds2

About 1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine

1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine (PubChem CID 82572469) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine.

Molecular Properties

Compound Name1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine
PubChem CID82572469
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine
SMILESCNc1c(C)nc(N2CCCCCC2)c2ccccc12
InChIInChI=1S/C17H23N3/c1-13-16(18-2)14-9-5-6-10-15(14)17(19-13)20-11-7-3-4-8-12-20/h5-6,9-10,18H,3-4,7-8,11-12H2,1-2H3
InChIKeyFJDYBLKJUPDRHM-UHFFFAOYSA-N
XLogP3.97
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-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

4-(azepan-1-yl)-2-methylquinazoline chloride
CID 53351740
N-methyl-1-(4-methylphthalazin-1-yl)piperidin-4-amine
CID 54923632
1-piperidin-1-yl-4-[(Z)-prop-1-enyl]isoquinolin-3-amine
CID 101022271
1-bromo-4-piperidin-1-ylphthalazine
CID 175274183
4-(azepan-1-yl)quinazolin-2-amine
CID 80764088
6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 22432879
2-methyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 67258807
2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-pyrrolidin-1-ylquinoxaline
CID 108777261
5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde
CID 2314079
4-piperidin-1-yl-1,3-benzoxazin-2-one
CID 11241695
4-pyrrolidin-1-ylquinazolin-2-amine
CID 57342786
1-(4-methylphthalazin-1-yl)piperidin-4-one
CID 43395101

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine?
The IUPAC name of 1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine (CID 82572469) is 1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine.
What is the SMILES notation for 1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine?
The canonical SMILES for 1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine is CNc1c(C)nc(N2CCCCCC2)c2ccccc12.
What is the InChIKey of 1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine?
The InChIKey is FJDYBLKJUPDRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-13-16(18-2)14-9-5-6-10-15(14)17(19-13)20-11-7-3-4-8-12-20/h5-6,9-10,18H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine?
1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine has a molecular weight of 269.39 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine is sourced from PubChem (CID 82572469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).