5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine

C17H23N3 — CID 64748413

IUPAC5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine
SMILESCCC1CCCC(Nc2ccc(N)c3cnccc23)C1
InChIInChI=1S/C17H23N3/c1-2-12-4-3-5-13(10-12)20-17-7-6-16(18)15-11-19-9-8-14(15)17/h6-9,11-13,20H,2-5,10,18H2,1H3
InChIKeyKSKLXWJHUDNKBI-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.20
Rot. Bonds3

About 5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine

5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine (PubChem CID 64748413) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine
PubChem CID64748413
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine
SMILESCCC1CCCC(Nc2ccc(N)c3cnccc23)C1
InChIInChI=1S/C17H23N3/c1-2-12-4-3-5-13(10-12)20-17-7-6-16(18)15-11-19-9-8-14(15)17/h6-9,11-13,20H,2-5,10,18H2,1H3
InChIKeyKSKLXWJHUDNKBI-UHFFFAOYSA-N
XLogP4.20
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

5-N-cycloheptylisoquinoline-5,8-diamine
CID 43448815
8-N-(3-ethylcyclohexyl)quinoline-5,8-diamine
CID 64749205
4-N-(3-ethylcyclohexyl)quinoline-4,8-diamine
CID 83060747
5-N-(2-methylcyclopropyl)isoquinoline-5,8-diamine
CID 62397116
8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine
CID 103139155
4-bromo-2-N-(3-ethylcyclohexyl)benzene-1,2-diamine
CID 65342365
[2-[(8-aminoisoquinolin-5-yl)amino]cyclopentyl]methanol
CID 106358956
5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine
CID 79861810
1-N-(3-ethylcyclohexyl)-2-fluorobenzene-1,4-diamine
CID 64749014
5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine
CID 113223215
N-(4-propylcycloheptyl)isoquinolin-5-amine
CID 65086322
7-chloro-N-(3-ethylcyclohexyl)quinolin-4-amine
CID 64742610

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine (CID 64748413) is 5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine is CCC1CCCC(Nc2ccc(N)c3cnccc23)C1.
What is the InChIKey of 5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine?
The InChIKey is KSKLXWJHUDNKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-2-12-4-3-5-13(10-12)20-17-7-6-16(18)15-11-19-9-8-14(15)17/h6-9,11-13,20H,2-5,10,18H2,1H3.
What are the key properties of 5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine?
5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine has a molecular weight of 269.39 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-ethylcyclohexyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 64748413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).