N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine

C12H17ClN2O2 — CID 79794829

IUPACN-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine
SMILESC=C(Cl)COc1ccc(CNCCOC)nc1
InChIInChI=1S/C12H17ClN2O2/c1-10(13)9-17-12-4-3-11(15-8-12)7-14-5-6-16-2/h3-4,8,14H,1,5-7,9H2,2H3
InChIKeyIOXMPPUCWMRICQ-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.95
Rot. Bonds8

About N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine

N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine (PubChem CID 79794829) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine
PubChem CID79794829
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC NameN-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine
SMILESC=C(Cl)COc1ccc(CNCCOC)nc1
InChIInChI=1S/C12H17ClN2O2/c1-10(13)9-17-12-4-3-11(15-8-12)7-14-5-6-16-2/h3-4,8,14H,1,5-7,9H2,2H3
InChIKeyIOXMPPUCWMRICQ-UHFFFAOYSA-N
XLogP1.95
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]propan-1-amine
CID 79783377
2-methoxy-N-[(5-methoxy-2-pyridinyl)methyl]ethanamine
CID 79794826
N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methoxyethanamine
CID 55146817
N-[(5-butoxy-2-pyridinyl)methyl]-2-methoxyethanamine
CID 79793851
N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methylpropan-2-amine
CID 79784061
6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]hexan-1-ol
CID 107702731
N-cyclopropyl-2-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-N-methylacetamide
CID 79789251
N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-2-methoxyethanamine
CID 79793947
2-methoxy-N-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]methyl]ethanamine
CID 79794479
N-[[5-[(5-bromo-2-pyridinyl)methoxy]-2-pyridinyl]methyl]-2-methoxyethanamine
CID 104796402
2-methoxy-N-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]methyl]ethanamine
CID 79789244
2-methoxy-N-[[5-[(6-methyl-2-pyridinyl)methoxy]-2-pyridinyl]methyl]ethanamine
CID 79789500

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine (CID 79794829) is N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine is C=C(Cl)COc1ccc(CNCCOC)nc1.
What is the InChIKey of N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine?
The InChIKey is IOXMPPUCWMRICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-10(13)9-17-12-4-3-11(15-8-12)7-14-5-6-16-2/h3-4,8,14H,1,5-7,9H2,2H3.
What are the key properties of N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine?
N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine has a molecular weight of 256.73 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloroprop-2-enoxy)-2-pyridinyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79794829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).