N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine

C18H26N2O — CID 103285490

IUPACN-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine
SMILESCCCC(C)COc1nc(CNCC)cc2ccccc12
InChIInChI=1S/C18H26N2O/c1-4-8-14(3)13-21-18-17-10-7-6-9-15(17)11-16(20-18)12-19-5-2/h6-7,9-11,14,19H,4-5,8,12-13H2,1-3H3
InChIKeyKCBXGMYBISBBOC-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.16
Rot. Bonds8

About N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine

N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine (PubChem CID 103285490) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine
PubChem CID103285490
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC NameN-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine
SMILESCCCC(C)COc1nc(CNCC)cc2ccccc12
InChIInChI=1S/C18H26N2O/c1-4-8-14(3)13-21-18-17-10-7-6-9-15(17)11-16(20-18)12-19-5-2/h6-7,9-11,14,19H,4-5,8,12-13H2,1-3H3
InChIKeyKCBXGMYBISBBOC-UHFFFAOYSA-N
XLogP4.16
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[(1-propoxyisoquinolin-3-yl)methyl]propan-1-amine
CID 62290073
N-[[1-(cyclopropylmethoxy)isoquinolin-3-yl]methyl]ethanamine
CID 62291335
N-[(1-ethoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine
CID 62292089
N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine
CID 79112680
N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine
CID 114470490
N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine
CID 62292555
N-[[1-(2-cyclopropylethoxy)isoquinolin-3-yl]methyl]ethanamine
CID 106205344
N-[(1-propoxyisoquinolin-3-yl)methyl]cyclopropanamine
CID 62292584
N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine
CID 81337691
N-[[1-(3-methoxypropoxy)isoquinolin-3-yl]methyl]propan-1-amine
CID 62288617
[1-(2-ethylhexoxy)isoquinolin-3-yl]methanol
CID 63445899
N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine
CID 114470589

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine (CID 103285490) is N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine is CCCC(C)COc1nc(CNCC)cc2ccccc12.
What is the InChIKey of N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine?
The InChIKey is KCBXGMYBISBBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-4-8-14(3)13-21-18-17-10-7-6-9-15(17)11-16(20-18)12-19-5-2/h6-7,9-11,14,19H,4-5,8,12-13H2,1-3H3.
What are the key properties of N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine?
N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine has a molecular weight of 286.42 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine is sourced from PubChem (CID 103285490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).