6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine

C18H19N3 — CID 106948521

IUPAC6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
SMILESCCc1ccc(CNc2ccc3cnccc3c2N)cc1
InChIInChI=1S/C18H19N3/c1-2-13-3-5-14(6-4-13)11-21-17-8-7-15-12-20-10-9-16(15)18(17)19/h3-10,12,21H,2,11,19H2,1H3
InChIKeyZPSIRFBQJCNFNC-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.99
Rot. Bonds4

About 6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine

6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine (PubChem CID 106948521) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
PubChem CID106948521
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
SMILESCCc1ccc(CNc2ccc3cnccc3c2N)cc1
InChIInChI=1S/C18H19N3/c1-2-13-3-5-14(6-4-13)11-21-17-8-7-15-12-20-10-9-16(15)18(17)19/h3-10,12,21H,2,11,19H2,1H3
InChIKeyZPSIRFBQJCNFNC-UHFFFAOYSA-N
XLogP3.99
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-N-(1,3-thiazol-2-ylmethyl)isoquinoline-5,6-diamine
CID 106947735
6-N-(3-ethylphenyl)isoquinoline-5,6-diamine
CID 106947586
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-diethylacetamide
CID 106948362
6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine
CID 106948104
6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine
CID 106947522
1-[(5-aminoisoquinolin-6-yl)amino]pentan-2-ol
CID 106948429
N-[(4-ethylphenyl)methyl]-4-methylpyridin-3-amine
CID 63329527
6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine
CID 106948270
3-[(5-aminoisoquinolin-6-yl)amino]-2,2-dimethylpropanamide
CID 106275203
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-dimethylacetamide
CID 106947627
6-N-[4-(dimethylamino)butyl]isoquinoline-5,6-diamine
CID 106947959
1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol
CID 107151139

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine?
The IUPAC name of 6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine (CID 106948521) is 6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine is CCc1ccc(CNc2ccc3cnccc3c2N)cc1.
What is the InChIKey of 6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine?
The InChIKey is ZPSIRFBQJCNFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-2-13-3-5-14(6-4-13)11-21-17-8-7-15-12-20-10-9-16(15)18(17)19/h3-10,12,21H,2,11,19H2,1H3.
What are the key properties of 6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine?
6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine has a molecular weight of 277.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine is sourced from PubChem (CID 106948521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).