[1-(4-methylpentoxy)isoquinolin-4-yl]methanamine

C16H22N2O — CID 106777326

IUPAC[1-(4-methylpentoxy)isoquinolin-4-yl]methanamine
SMILESCC(C)CCCOc1ncc(CN)c2ccccc12
InChIInChI=1S/C16H22N2O/c1-12(2)6-5-9-19-16-15-8-4-3-7-14(15)13(10-17)11-18-16/h3-4,7-8,11-12H,5-6,9-10,17H2,1-2H3
InChIKeyPSKSIMORMPWKJE-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.51
Rot. Bonds6

About [1-(4-methylpentoxy)isoquinolin-4-yl]methanamine

[1-(4-methylpentoxy)isoquinolin-4-yl]methanamine (PubChem CID 106777326) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is [1-(4-methylpentoxy)isoquinolin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-methylpentoxy)isoquinolin-4-yl]methanamine
PubChem CID106777326
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name[1-(4-methylpentoxy)isoquinolin-4-yl]methanamine
SMILESCC(C)CCCOc1ncc(CN)c2ccccc12
InChIInChI=1S/C16H22N2O/c1-12(2)6-5-9-19-16-15-8-4-3-7-14(15)13(10-17)11-18-16/h3-4,7-8,11-12H,5-6,9-10,17H2,1-2H3
InChIKeyPSKSIMORMPWKJE-UHFFFAOYSA-N
XLogP3.51
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[1-(4-methylpentoxy)isoquinolin-4-yl]methanamine
CID 106777324
1-(4-methylpentoxy)isoquinoline-4-carboxylic acid
CID 106765776
[1-(2-ethylhexoxy)isoquinolin-4-yl]methanamine
CID 106777323
[2-(4-methylpentoxy)-3-pyridinyl]methanamine
CID 28994806
[1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]isoquinolin-4-yl]methanamine
CID 106777282
[1-(2-chlorophenoxy)isoquinolin-4-yl]methanamine
CID 106777391
1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
(1-methylisoquinolin-4-yl)methanamine
CID 105435219
4-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine
CID 106775131
[1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine
CID 107660852
[1-(oxetan-3-yloxy)isoquinolin-4-yl]methanamine
CID 106777582
[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine
CID 106777368

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpentoxy)isoquinolin-4-yl]methanamine?
The IUPAC name of [1-(4-methylpentoxy)isoquinolin-4-yl]methanamine (CID 106777326) is [1-(4-methylpentoxy)isoquinolin-4-yl]methanamine.
What is the SMILES notation for [1-(4-methylpentoxy)isoquinolin-4-yl]methanamine?
The canonical SMILES for [1-(4-methylpentoxy)isoquinolin-4-yl]methanamine is CC(C)CCCOc1ncc(CN)c2ccccc12.
What is the InChIKey of [1-(4-methylpentoxy)isoquinolin-4-yl]methanamine?
The InChIKey is PSKSIMORMPWKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12(2)6-5-9-19-16-15-8-4-3-7-14(15)13(10-17)11-18-16/h3-4,7-8,11-12H,5-6,9-10,17H2,1-2H3.
What are the key properties of [1-(4-methylpentoxy)isoquinolin-4-yl]methanamine?
[1-(4-methylpentoxy)isoquinolin-4-yl]methanamine has a molecular weight of 258.37 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpentoxy)isoquinolin-4-yl]methanamine is sourced from PubChem (CID 106777326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).