N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine

C21H23N3 — CID 10245294

IUPACN-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
SMILESCc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C21H23N3/c1-16-5-7-17(8-6-16)14-24-12-10-19(15-24)23-21-4-2-3-18-13-22-11-9-20(18)21/h2-9,11,13,19,23H,10,12,14-15H2,1H3
InChIKeyUQCGQZYLCBENSJ-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.23
Rot. Bonds4

About N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine

N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine (PubChem CID 10245294) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
PubChem CID10245294
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC NameN-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
SMILESCc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C21H23N3/c1-16-5-7-17(8-6-16)14-24-12-10-19(15-24)23-21-4-2-3-18-13-22-11-9-20(18)21/h2-9,11,13,19,23H,10,12,14-15H2,1H3
InChIKeyUQCGQZYLCBENSJ-UHFFFAOYSA-N
XLogP4.23
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine (CID 10245294) is N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine is Cc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The InChIKey is UQCGQZYLCBENSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c1-16-5-7-17(8-6-16)14-24-12-10-19(15-24)23-21-4-2-3-18-13-22-11-9-20(18)21/h2-9,11,13,19,23H,10,12,14-15H2,1H3.
What are the key properties of N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine has a molecular weight of 317.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 10245294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).