5-N-cycloheptylisoquinoline-5,8-diamine

C16H21N3 — CID 43448815

IUPAC5-N-cycloheptylisoquinoline-5,8-diamine
SMILESNc1ccc(NC2CCCCCC2)c2ccncc12
InChIInChI=1S/C16H21N3/c17-15-7-8-16(13-9-10-18-11-14(13)15)19-12-5-3-1-2-4-6-12/h7-12,19H,1-6,17H2
InChIKeyNKVLFDFDJRTJLV-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.95
Rot. Bonds2

About 5-N-cycloheptylisoquinoline-5,8-diamine

5-N-cycloheptylisoquinoline-5,8-diamine (PubChem CID 43448815) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 5-N-cycloheptylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-cycloheptylisoquinoline-5,8-diamine
PubChem CID43448815
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name5-N-cycloheptylisoquinoline-5,8-diamine
SMILESNc1ccc(NC2CCCCCC2)c2ccncc12
InChIInChI=1S/C16H21N3/c17-15-7-8-16(13-9-10-18-11-14(13)15)19-12-5-3-1-2-4-6-12/h7-12,19H,1-6,17H2
InChIKeyNKVLFDFDJRTJLV-UHFFFAOYSA-N
XLogP3.95
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.95
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-(3-ethylcyclohexyl)isoquinoline-5,8-diamine
CID 64748413
5-N-(2,2-dimethylcyclohexyl)isoquinoline-5,8-diamine
CID 79861810
5-N-(1-benzylpiperidin-4-yl)isoquinoline-5,8-diamine
CID 113223215
5-cyclohexyloxyisoquinolin-8-amine
CID 43382765
5-N-(2-methylcyclopropyl)isoquinoline-5,8-diamine
CID 62397116
2-[(5-aminoisoquinolin-8-yl)amino]cyclohexan-1-ol
CID 103138099
8-N-(3-methylcyclobutyl)isoquinoline-5,8-diamine
CID 103139155
5-N-cyclopentyl-3-methylisoquinoline-5,8-diamine
CID 102712921
[2-[(8-aminoisoquinolin-5-yl)amino]cyclopentyl]methanol
CID 106358956
5-cyclopentyloxyisoquinolin-8-amine
CID 43448847
4-chloro-N-cyclooctylpyridin-3-amine
CID 83166915
isoquinoline-5,8-diamine;hydrochloride
CID 75525603

Frequently Asked Questions

What is the IUPAC name of 5-N-cycloheptylisoquinoline-5,8-diamine?
The IUPAC name of 5-N-cycloheptylisoquinoline-5,8-diamine (CID 43448815) is 5-N-cycloheptylisoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-cycloheptylisoquinoline-5,8-diamine?
The canonical SMILES for 5-N-cycloheptylisoquinoline-5,8-diamine is Nc1ccc(NC2CCCCCC2)c2ccncc12.
What is the InChIKey of 5-N-cycloheptylisoquinoline-5,8-diamine?
The InChIKey is NKVLFDFDJRTJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-15-7-8-16(13-9-10-18-11-14(13)15)19-12-5-3-1-2-4-6-12/h7-12,19H,1-6,17H2.
What are the key properties of 5-N-cycloheptylisoquinoline-5,8-diamine?
5-N-cycloheptylisoquinoline-5,8-diamine has a molecular weight of 255.37 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cycloheptylisoquinoline-5,8-diamine is sourced from PubChem (CID 43448815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).