N-hex-5-ynyl-5-methoxyisoquinolin-1-amine

C16H18N2O — CID 106214608

IUPACN-hex-5-ynyl-5-methoxyisoquinolin-1-amine
SMILESC#CCCCCNc1nccc2c(OC)cccc12
InChIInChI=1S/C16H18N2O/c1-3-4-5-6-11-17-16-14-8-7-9-15(19-2)13(14)10-12-18-16/h1,7-10,12H,4-6,11H2,2H3,(H,17,18)
InChIKeyKRXISMLPQFDPSS-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.46
Rot. Bonds6

About N-hex-5-ynyl-5-methoxyisoquinolin-1-amine

N-hex-5-ynyl-5-methoxyisoquinolin-1-amine (PubChem CID 106214608) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is N-hex-5-ynyl-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-hex-5-ynyl-5-methoxyisoquinolin-1-amine
PubChem CID106214608
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC NameN-hex-5-ynyl-5-methoxyisoquinolin-1-amine
SMILESC#CCCCCNc1nccc2c(OC)cccc12
InChIInChI=1S/C16H18N2O/c1-3-4-5-6-11-17-16-14-8-7-9-15(19-2)13(14)10-12-18-16/h1,7-10,12H,4-6,11H2,2H3,(H,17,18)
InChIKeyKRXISMLPQFDPSS-UHFFFAOYSA-N
XLogP3.46
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine
CID 106430516
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide
CID 106337312
5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539682
N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643
N-but-3-enyl-5-methoxyisoquinolin-1-amine
CID 106539509
2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
CID 106539332
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
N-[(4-aminocyclohexyl)methyl]-5-methoxyisoquinolin-1-amine
CID 106128982
N-ethyl-3-[(5-methoxyisoquinolin-1-yl)amino]propanamide
CID 106539420

Frequently Asked Questions

What is the IUPAC name of N-hex-5-ynyl-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-hex-5-ynyl-5-methoxyisoquinolin-1-amine (CID 106214608) is N-hex-5-ynyl-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-hex-5-ynyl-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-hex-5-ynyl-5-methoxyisoquinolin-1-amine is C#CCCCCNc1nccc2c(OC)cccc12.
What is the InChIKey of N-hex-5-ynyl-5-methoxyisoquinolin-1-amine?
The InChIKey is KRXISMLPQFDPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-3-4-5-6-11-17-16-14-8-7-9-15(19-2)13(14)10-12-18-16/h1,7-10,12H,4-6,11H2,2H3,(H,17,18).
What are the key properties of N-hex-5-ynyl-5-methoxyisoquinolin-1-amine?
N-hex-5-ynyl-5-methoxyisoquinolin-1-amine has a molecular weight of 254.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynyl-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106214608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).