N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine

C17H23N3 — CID 62286096

IUPACN-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine
SMILESCCCNCc1cc2ccccc2c(N2CCCC2)n1
InChIInChI=1S/C17H23N3/c1-2-9-18-13-15-12-14-7-3-4-8-16(14)17(19-15)20-10-5-6-11-20/h3-4,7-8,12,18H,2,5-6,9-11,13H2,1H3
InChIKeyMVSZUPVGKZFROR-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.33
Rot. Bonds5

About N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine

N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine (PubChem CID 62286096) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine
PubChem CID62286096
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC NameN-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine
SMILESCCCNCc1cc2ccccc2c(N2CCCC2)n1
InChIInChI=1S/C17H23N3/c1-2-9-18-13-15-12-14-7-3-4-8-16(14)17(19-15)20-10-5-6-11-20/h3-4,7-8,12,18H,2,5-6,9-11,13H2,1H3
InChIKeyMVSZUPVGKZFROR-UHFFFAOYSA-N
XLogP3.33
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-morpholin-4-ylisoquinolin-3-yl)methyl]propan-1-amine
CID 62285237
2-methyl-N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine
CID 62286435
N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]cyclopropanamine
CID 62286266
N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine
CID 62292556
N-(cyclopropylmethyl)-N-methyl-3-(propylaminomethyl)isoquinolin-1-amine
CID 62282803
N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]propan-1-amine
CID 62747924
N-[[1-(3-methoxypropoxy)isoquinolin-3-yl]methyl]propan-1-amine
CID 62288617
N-[(6-pyrrolidin-1-ylpyridazin-3-yl)methyl]propan-1-amine
CID 62285405
3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline
CID 103501472
N-[[6-(azepan-1-yl)pyridazin-3-yl]methyl]propan-1-amine
CID 62284754
N-[[2-(azepan-1-yl)-4,6-dimethyl-3-pyridinyl]methyl]propan-1-amine
CID 62286638
N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine
CID 114470589

Frequently Asked Questions

What is the IUPAC name of N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine (CID 62286096) is N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine is CCCNCc1cc2ccccc2c(N2CCCC2)n1.
What is the InChIKey of N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine?
The InChIKey is MVSZUPVGKZFROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-2-9-18-13-15-12-14-7-3-4-8-16(14)17(19-15)20-10-5-6-11-20/h3-4,7-8,12,18H,2,5-6,9-11,13H2,1H3.
What are the key properties of N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine?
N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine has a molecular weight of 269.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 62286096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).