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

C17H23N3 — CID 79861810

IUPAC5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine
SMILESCC1(C)CCCCC1Nc1ccc(N)c2cnccc12
InChIInChI=1S/C17H23N3/c1-17(2)9-4-3-5-16(17)20-15-7-6-14(18)13-11-19-10-8-12(13)15/h6-8,10-11,16,20H,3-5,9,18H2,1-2H3
InChIKeyKYLVHZSSAFIZGX-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.20
Rot. Bonds2

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

5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine (PubChem CID 79861810) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine
PubChem CID79861810
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine
SMILESCC1(C)CCCCC1Nc1ccc(N)c2cnccc12
InChIInChI=1S/C17H23N3/c1-17(2)9-4-3-5-16(17)20-15-7-6-14(18)13-11-19-10-8-12(13)15/h6-8,10-11,16,20H,3-5,9,18H2,1-2H3
InChIKeyKYLVHZSSAFIZGX-UHFFFAOYSA-N
XLogP4.20
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine (CID 79861810) is 5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine is CC1(C)CCCCC1Nc1ccc(N)c2cnccc12.
What is the InChIKey of 5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine?
The InChIKey is KYLVHZSSAFIZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-17(2)9-4-3-5-16(17)20-15-7-6-14(18)13-11-19-10-8-12(13)15/h6-8,10-11,16,20H,3-5,9,18H2,1-2H3.
What are the key properties of 5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine?
5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine has a molecular weight of 269.39 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 79861810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).