5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine

C16H22N4 — CID 43448724

IUPAC5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine
SMILESCCN1CCCC1CNc1ccc(N)c2cnccc12
InChIInChI=1S/C16H22N4/c1-2-20-9-3-4-12(20)10-19-16-6-5-15(17)14-11-18-8-7-13(14)16/h5-8,11-12,19H,2-4,9-10,17H2,1H3
InChIKeyYUEPDNKUWMTXKJ-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.71
Rot. Bonds4

About 5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine

5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine (PubChem CID 43448724) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine
PubChem CID43448724
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine
SMILESCCN1CCCC1CNc1ccc(N)c2cnccc12
InChIInChI=1S/C16H22N4/c1-2-20-9-3-4-12(20)10-19-16-6-5-15(17)14-11-18-8-7-13(14)16/h5-8,11-12,19H,2-4,9-10,17H2,1H3
InChIKeyYUEPDNKUWMTXKJ-UHFFFAOYSA-N
XLogP2.71
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.71
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

8-N-[(1-ethylpyrrolidin-2-yl)methyl]quinoline-5,8-diamine
CID 43450138
4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrazole-4,5-diamine
CID 82238130
2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
CID 43115512
2-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrimidine-2,5-diamine
CID 61146431
4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79837693
8-N-(2-piperidin-1-ylethyl)isoquinoline-5,8-diamine
CID 103137737
4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-3-sulfonamide
CID 23151964
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 78909269
5-N-cycloheptylisoquinoline-5,8-diamine
CID 43448815
1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 3157143
5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine
CID 79861810
5-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]-1H-pyridazin-6-one
CID 115576964

Frequently Asked Questions

What is the IUPAC name of 5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine?
The IUPAC name of 5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine (CID 43448724) is 5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine is CCN1CCCC1CNc1ccc(N)c2cnccc12.
What is the InChIKey of 5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine?
The InChIKey is YUEPDNKUWMTXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-2-20-9-3-4-12(20)10-19-16-6-5-15(17)14-11-18-8-7-13(14)16/h5-8,11-12,19H,2-4,9-10,17H2,1H3.
What are the key properties of 5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine?
5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine has a molecular weight of 270.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 43448724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).