3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine

C17H24N2O — CID 115748161

IUPAC3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
SMILESCCCCOCCCNCc1cncc2ccccc12
InChIInChI=1S/C17H24N2O/c1-2-3-10-20-11-6-9-18-13-16-14-19-12-15-7-4-5-8-17(15)16/h4-5,7-8,12,14,18H,2-3,6,9-11,13H2,1H3
InChIKeyWVMAPCQOZCMMEL-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.53
Rot. Bonds9

About 3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine

3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine (PubChem CID 115748161) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
PubChem CID115748161
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
SMILESCCCCOCCCNCc1cncc2ccccc12
InChIInChI=1S/C17H24N2O/c1-2-3-10-20-11-6-9-18-13-16-14-19-12-15-7-4-5-8-17(15)16/h4-5,7-8,12,14,18H,2-3,6,9-11,13H2,1H3
InChIKeyWVMAPCQOZCMMEL-UHFFFAOYSA-N
XLogP3.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.53
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

2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine
CID 62824958
3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748569
N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115748229
N-(isoquinolin-4-ylmethyl)-5-methylhexan-1-amine
CID 115748477
2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine
CID 103854346
N-(isoquinolin-4-ylmethyl)-3-pyrazol-1-ylpropan-1-amine
CID 115748244
N-(1-benzothiophen-3-ylmethyl)-3-butoxypropan-1-amine
CID 115575834
N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 115748378
2-[(3-butoxypropylamino)methyl]aniline
CID 83958629
1-(4-ethylphenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 103823450
2-cyclobutyl-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748530
3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine
CID 29225674

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine?
The IUPAC name of 3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine (CID 115748161) is 3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine?
The canonical SMILES for 3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine is CCCCOCCCNCc1cncc2ccccc12.
What is the InChIKey of 3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine?
The InChIKey is WVMAPCQOZCMMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-3-10-20-11-6-9-18-13-16-14-19-12-15-7-4-5-8-17(15)16/h4-5,7-8,12,14,18H,2-3,6,9-11,13H2,1H3.
What are the key properties of 3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine?
3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine has a molecular weight of 272.39 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 115748161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).