N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine

C12H17ClN2O — CID 79783377

IUPACN-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine
SMILESC=C(Cl)COc1ccc(CNCCC)nc1
InChIInChI=1S/C12H17ClN2O/c1-3-6-14-7-11-4-5-12(8-15-11)16-9-10(2)13/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyVGLHOWPWJAWOFA-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.71
Rot. Bonds7

About N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine

N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine (PubChem CID 79783377) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine
PubChem CID79783377
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC NameN-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine
SMILESC=C(Cl)COc1ccc(CNCCC)nc1
InChIInChI=1S/C12H17ClN2O/c1-3-6-14-7-11-4-5-12(8-15-11)16-9-10(2)13/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyVGLHOWPWJAWOFA-UHFFFAOYSA-N
XLogP2.71
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.71
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

N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine
CID 79794829
N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methylpropan-2-amine
CID 79784061
2-[[6-(propylaminomethyl)-3-pyridinyl]oxy]ethanol
CID 79782983
N-(2-methylbutan-2-yl)-2-[[6-(propylaminomethyl)-3-pyridinyl]oxy]acetamide
CID 79783379
N-(cyclopropylmethyl)-2-[[6-(propylaminomethyl)-3-pyridinyl]oxy]acetamide
CID 79781850
N-(3-methylbutyl)-2-[[6-(propylaminomethyl)-3-pyridinyl]oxy]acetamide
CID 79781473
N-[[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]methyl]propan-1-amine
CID 79783997
N-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]methyl]propan-1-amine
CID 79782675
N-[(5-hept-6-enoxy-2-pyridinyl)methyl]propan-1-amine
CID 107006237
N-[[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine
CID 79781676
N-[[5-(pyridin-2-ylmethoxy)-2-pyridinyl]methyl]propan-1-amine
CID 79781849
N-[(5-ethoxy-2-pyridinyl)methyl]ethanamine
CID 79775704

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine (CID 79783377) is N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine is C=C(Cl)COc1ccc(CNCCC)nc1.
What is the InChIKey of N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine?
The InChIKey is VGLHOWPWJAWOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-3-6-14-7-11-4-5-12(8-15-11)16-9-10(2)13/h4-5,8,14H,2-3,6-7,9H2,1H3.
What are the key properties of N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine?
N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine has a molecular weight of 240.73 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 79783377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).