6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine

C18H27N3 — CID 106948270

IUPAC6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine
SMILESCCCCCC(C)(C)CNc1ccc2cnccc2c1N
InChIInChI=1S/C18H27N3/c1-4-5-6-10-18(2,3)13-21-16-8-7-14-12-20-11-9-15(14)17(16)19/h7-9,11-12,21H,4-6,10,13,19H2,1-3H3
InChIKeyBFNKYCNNSIKGSL-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.84
Rot. Bonds7

About 6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine

6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine (PubChem CID 106948270) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine
PubChem CID106948270
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine
SMILESCCCCCC(C)(C)CNc1ccc2cnccc2c1N
InChIInChI=1S/C18H27N3/c1-4-5-6-10-18(2,3)13-21-16-8-7-14-12-20-11-9-15(14)17(16)19/h7-9,11-12,21H,4-6,10,13,19H2,1-3H3
InChIKeyBFNKYCNNSIKGSL-UHFFFAOYSA-N
XLogP4.84
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-aminoisoquinolin-6-yl)amino]-4,4-dimethylpentan-1-ol
CID 106141358
8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine
CID 103138755
3-[(5-aminoisoquinolin-6-yl)amino]-2,2-dimethylpropanamide
CID 106275203
6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
CID 106948521
6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine
CID 106947522
1-[(5-aminoisoquinolin-6-yl)amino]pentan-2-ol
CID 106948429
ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate
CID 106948155
6-N-[4-(dimethylamino)butyl]isoquinoline-5,6-diamine
CID 106947959
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-diethylacetamide
CID 106948362
N-(isoquinolin-6-ylmethyl)-2,2-dimethylheptan-1-amine
CID 107038630
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-dimethylacetamide
CID 106947627
1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol
CID 107151139

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine (CID 106948270) is 6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine is CCCCCC(C)(C)CNc1ccc2cnccc2c1N.
What is the InChIKey of 6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine?
The InChIKey is BFNKYCNNSIKGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-4-5-6-10-18(2,3)13-21-16-8-7-14-12-20-11-9-15(14)17(16)19/h7-9,11-12,21H,4-6,10,13,19H2,1-3H3.
What are the key properties of 6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine?
6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine has a molecular weight of 285.43 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106948270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).