N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine

C16H27ClN2O — CID 63488462

IUPACN-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine
SMILESCCCCCCCCOc1ccc(Cl)c(CNCC)n1
InChIInChI=1S/C16H27ClN2O/c1-3-5-6-7-8-9-12-20-16-11-10-14(17)15(19-16)13-18-4-2/h10-11,18H,3-9,12-13H2,1-2H3
InChIKeyVUAMFXUEIAGFPD-UHFFFAOYSA-N
MW298.86 g/mol
LogP4.58
Rot. Bonds11

About N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine

N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine (PubChem CID 63488462) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine
PubChem CID63488462
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC NameN-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine
SMILESCCCCCCCCOc1ccc(Cl)c(CNCC)n1
InChIInChI=1S/C16H27ClN2O/c1-3-5-6-7-8-9-12-20-16-11-10-14(17)15(19-16)13-18-4-2/h10-11,18H,3-9,12-13H2,1-2H3
InChIKeyVUAMFXUEIAGFPD-UHFFFAOYSA-N
XLogP4.58
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 54.58
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

1-(3-chloro-6-octoxy-2-pyridinyl)-N-methylmethanamine
CID 55194459
N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine
CID 63488450
N-[[3-chloro-6-(2-ethoxyethoxy)-2-pyridinyl]methyl]ethanamine
CID 62291916
N-[[3-chloro-6-(2-phenoxyethoxy)-2-pyridinyl]methyl]ethanamine
CID 62292539
N-[[3-chloro-6-(2-methylpropoxy)-2-pyridinyl]methyl]ethanamine
CID 62290312
N-[[3-chloro-6-(3-methoxypropoxy)-2-pyridinyl]methyl]propan-1-amine
CID 62288773
N-[[3-chloro-6-[(4-chlorophenyl)methoxy]-2-pyridinyl]methyl]ethanamine
CID 65125443
N-[[3-chloro-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]propan-1-amine
CID 82792522
N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine
CID 62289677
N-[[3-chloro-6-(4-fluorophenoxy)-2-pyridinyl]methyl]ethanamine
CID 55058553
N-[[3-chloro-6-(4-chloro-3,5-dimethylphenoxy)-2-pyridinyl]methyl]ethanamine
CID 63487984
N-[[3-chloro-6-[2-(diethylamino)ethoxy]-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62296834

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine (CID 63488462) is N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine is CCCCCCCCOc1ccc(Cl)c(CNCC)n1.
What is the InChIKey of N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine?
The InChIKey is VUAMFXUEIAGFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-3-5-6-7-8-9-12-20-16-11-10-14(17)15(19-16)13-18-4-2/h10-11,18H,3-9,12-13H2,1-2H3.
What are the key properties of N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine?
N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine has a molecular weight of 298.86 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 63488462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).