N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine

C18H24N2O — CID 114470589

IUPACN-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine
SMILESC=C(C)CCOc1nc(CNCCC)cc2ccccc12
InChIInChI=1S/C18H24N2O/c1-4-10-19-13-16-12-15-7-5-6-8-17(15)18(20-16)21-11-9-14(2)3/h5-8,12,19H,2,4,9-11,13H2,1,3H3
InChIKeyGHYOEEZUOZHGMY-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.08
Rot. Bonds8

About N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine

N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine (PubChem CID 114470589) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine
PubChem CID114470589
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC NameN-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine
SMILESC=C(C)CCOc1nc(CNCCC)cc2ccccc12
InChIInChI=1S/C18H24N2O/c1-4-10-19-13-16-12-15-7-5-6-8-17(15)18(20-16)21-11-9-14(2)3/h5-8,12,19H,2,4,9-11,13H2,1,3H3
InChIKeyGHYOEEZUOZHGMY-UHFFFAOYSA-N
XLogP4.08
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Quinisocaine
CID 6857
Dimethisoquin Hydrochloride
CID 9883104
1,2-Ethanediamine, N'-(2-(4-methoxyphenyl)-4-quinolinyl)-N,N-dimethyl-
CID 453054
5-(Piperidin-4-ylmethoxy)-9-propyl-1,2,3,4-tetrahydro-benzo[h][1,6]naphthyridine
CID 9881053
Quotane
CID 17714
N-[2-(2-methoxyquinolin-8-yl)ethyl]acetamide
CID 137660333
4-Methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]quinoline iodide
CID 9550335
9-Butyl-5-(piperidin-4-ylmethoxy)-1,2,3,4-tetrahydro-benzo[h][1,6]naphthyridine
CID 9819953
9-Methyl-5-(piperidin-4-ylmethoxy)-1,2,3,4-tetrahydro-benzo[h][1,6]naphthyridine
CID 9857899
9-Ethyl-5-(piperidin-4-ylmethoxy)-1,2,3,4-tetrahydro-benzo[h][1,6]naphthyridine
CID 9858485
9-Pentyl-5-(piperidin-4-ylmethoxy)-1,2,3,4-tetrahydro-benzo[h][1,6]naphthyridine
CID 10270343
PD-1/PD-L1-IN-9
CID 155925913

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine (CID 114470589) is N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine is C=C(C)CCOc1nc(CNCCC)cc2ccccc12.
What is the InChIKey of N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine?
The InChIKey is GHYOEEZUOZHGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-4-10-19-13-16-12-15-7-5-6-8-17(15)18(20-16)21-11-9-14(2)3/h5-8,12,19H,2,4,9-11,13H2,1,3H3.
What are the key properties of N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine?
N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine has a molecular weight of 284.40 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 114470589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).