5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine

C21H24N4 — CID 113223215

IUPAC5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine
SMILESNc1ccc(NC2CCN(Cc3ccccc3)CC2)c2ccncc12
InChIInChI=1S/C21H24N4/c22-20-6-7-21(18-8-11-23-14-19(18)20)24-17-9-12-25(13-10-17)15-16-4-2-1-3-5-16/h1-8,11,14,17,24H,9-10,12-13,15,22H2
InChIKeyATZVXAIVQJATDR-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.89
Rot. Bonds4

About 5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine

5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine (PubChem CID 113223215) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine
PubChem CID113223215
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine
SMILESNc1ccc(NC2CCN(Cc3ccccc3)CC2)c2ccncc12
InChIInChI=1S/C21H24N4/c22-20-6-7-21(18-8-11-23-14-19(18)20)24-17-9-12-25(13-10-17)15-16-4-2-1-3-5-16/h1-8,11,14,17,24H,9-10,12-13,15,22H2
InChIKeyATZVXAIVQJATDR-UHFFFAOYSA-N
XLogP3.89
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N-cycloheptylisoquinoline-5,8-diamine
CID 43448815
4-[[(1-benzylpiperidin-4-yl)amino]methyl]pyridin-3-amine
CID 18321349
2-N-(1-benzylpiperidin-4-yl)-4-chlorobenzene-1,2-diamine
CID 22922520
1-N-(1-benzylpiperidin-4-yl)-4-fluorobenzene-1,2-diamine
CID 21193065
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine
CID 55827431
1-benzyl-N-(4-bromonaphthalen-1-yl)pyrrolidin-3-amine
CID 113384475
5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine
CID 64748413
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
1-benzyl-N-(1H-pyrazol-4-yl)piperidin-4-amine
CID 43540095
1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine
CID 130558138
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
N-(1-benzylpiperidin-4-yl)-5-bromopyridin-3-amine
CID 115656855

Frequently Asked Questions

What is the IUPAC name of 5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine (CID 113223215) is 5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine is Nc1ccc(NC2CCN(Cc3ccccc3)CC2)c2ccncc12.
What is the InChIKey of 5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine?
The InChIKey is ATZVXAIVQJATDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c22-20-6-7-21(18-8-11-23-14-19(18)20)24-17-9-12-25(13-10-17)15-16-4-2-1-3-5-16/h1-8,11,14,17,24H,9-10,12-13,15,22H2.
What are the key properties of 5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine?
5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine has a molecular weight of 332.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine is sourced from PubChem (CID 113223215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).