2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine

C16H22N2O — CID 62824958

IUPAC2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine
SMILESCCCCOCCNCc1cccc2cnccc12
InChIInChI=1S/C16H22N2O/c1-2-3-10-19-11-9-18-13-15-6-4-5-14-12-17-8-7-16(14)15/h4-8,12,18H,2-3,9-11,13H2,1H3
InChIKeyVPKXKPBYVYZSQV-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.14
Rot. Bonds8

About 2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine

2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine (PubChem CID 62824958) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine
PubChem CID62824958
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine
SMILESCCCCOCCNCc1cccc2cnccc12
InChIInChI=1S/C16H22N2O/c1-2-3-10-19-11-9-18-13-15-6-4-5-14-12-17-8-7-16(14)15/h4-8,12,18H,2-3,9-11,13H2,1H3
InChIKeyVPKXKPBYVYZSQV-UHFFFAOYSA-N
XLogP3.14
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.14
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

3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748161
3-(cyclopropylmethoxy)-N-(isoquinolin-5-ylmethyl)propan-1-amine
CID 62823710
ethyl 4-(isoquinolin-5-ylmethylamino)butanoate
CID 64580463
N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine
CID 104923096
2-(3-methoxypropoxy)-N-(naphthalen-1-ylmethyl)ethanamine
CID 103178918
N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62823909
2-[2-(2-butoxyethoxy)ethoxy]-N-(pyridin-3-ylmethyl)ethanamine
CID 104561604
2-butoxy-N-(1H-indol-7-ylmethyl)ethanamine
CID 113230724
1-(isoquinolin-5-ylmethylamino)pentan-2-ol
CID 113381728
ethyl 2-(isoquinolin-5-ylmethylamino)acetate
CID 62824255
1-(1-ethylpiperidin-4-yl)-N-(isoquinolin-5-ylmethyl)methanamine
CID 62825481
N-[[3-(2-butoxyethoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075013

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine?
The IUPAC name of 2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine (CID 62824958) is 2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine.
What is the SMILES notation for 2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine?
The canonical SMILES for 2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine is CCCCOCCNCc1cccc2cnccc12.
What is the InChIKey of 2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine?
The InChIKey is VPKXKPBYVYZSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-3-10-19-11-9-18-13-15-6-4-5-14-12-17-8-7-16(14)15/h4-8,12,18H,2-3,9-11,13H2,1H3.
What are the key properties of 2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine?
2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine has a molecular weight of 258.37 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine is sourced from PubChem (CID 62824958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).