8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine

C18H27N3 — CID 103138755

IUPAC8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine
SMILESCCCCCC(C)(C)CNc1ccc(N)c2ccncc12
InChIInChI=1S/C18H27N3/c1-4-5-6-10-18(2,3)13-21-17-8-7-16(19)14-9-11-20-12-15(14)17/h7-9,11-12,21H,4-6,10,13,19H2,1-3H3
InChIKeyAXBVGAZCVBJMQR-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.84
Rot. Bonds7

About 8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine

8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine (PubChem CID 103138755) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine
PubChem CID103138755
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine
SMILESCCCCCC(C)(C)CNc1ccc(N)c2ccncc12
InChIInChI=1S/C18H27N3/c1-4-5-6-10-18(2,3)13-21-17-8-7-16(19)14-9-11-20-12-15(14)17/h7-9,11-12,21H,4-6,10,13,19H2,1-3H3
InChIKeyAXBVGAZCVBJMQR-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

6-N-(2,2-dimethylheptyl)isoquinoline-5,6-diamine
CID 106948270
5-N-butylisoquinoline-5,8-diamine
CID 43448702
1-[(5-aminoisoquinolin-8-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106250928
3-[(5-aminoisoquinolin-8-yl)amino]-2,2-difluoropropan-1-ol
CID 106167568
1-[(5-aminoisoquinolin-8-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106243983
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol
CID 103139218
8-N-(3-cyclopropylpropyl)isoquinoline-5,8-diamine
CID 103139301
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347
5-[(5-aminoisoquinolin-6-yl)amino]-4,4-dimethylpentan-1-ol
CID 106141358
1-[(5-aminoisoquinolin-8-yl)amino]-4,4-dimethylpentan-2-ol
CID 107150993
8-N-[(1-methylcyclopentyl)methyl]isoquinoline-5,8-diamine
CID 103138316

Frequently Asked Questions

What is the IUPAC name of 8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine (CID 103138755) is 8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine is CCCCCC(C)(C)CNc1ccc(N)c2ccncc12.
What is the InChIKey of 8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine?
The InChIKey is AXBVGAZCVBJMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-4-5-6-10-18(2,3)13-21-17-8-7-16(19)14-9-11-20-12-15(14)17/h7-9,11-12,21H,4-6,10,13,19H2,1-3H3.
What are the key properties of 8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine?
8-N-(2,2-dimethylheptyl)isoquinoline-5,8-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 8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103138755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).