N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine

C13H19ClN2O — CID 62289677

IUPACN-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine
SMILESC=CCCOc1ccc(Cl)c(CNCCC)n1
InChIInChI=1S/C13H19ClN2O/c1-3-5-9-17-13-7-6-11(14)12(16-13)10-15-8-4-2/h3,6-7,15H,1,4-5,8-10H2,2H3
InChIKeyWKTBNFQRDNDXMQ-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.19
Rot. Bonds8

About N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine

N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine (PubChem CID 62289677) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine
PubChem CID62289677
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC NameN-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine
SMILESC=CCCOc1ccc(Cl)c(CNCCC)n1
InChIInChI=1S/C13H19ClN2O/c1-3-5-9-17-13-7-6-11(14)12(16-13)10-15-8-4-2/h3,6-7,15H,1,4-5,8-10H2,2H3
InChIKeyWKTBNFQRDNDXMQ-UHFFFAOYSA-N
XLogP3.19
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-6-(3-methoxypropoxy)-2-pyridinyl]methyl]propan-1-amine
CID 62288773
N-[[3-chloro-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]propan-1-amine
CID 82792522
(6-but-3-enoxy-3-chloro-2-pyridinyl)methanamine
CID 62289507
N-[(3-but-3-enoxy-6-methyl-2-pyridinyl)methyl]propan-1-amine
CID 79151149
N-[(3-chloro-6-octoxy-2-pyridinyl)methyl]ethanamine
CID 63488462
N-[[3-chloro-6-(cyclohexylmethoxy)-2-pyridinyl]methyl]propan-1-amine
CID 63489698
N-[[3-chloro-6-(4-chlorophenoxy)-2-pyridinyl]methyl]propan-1-amine
CID 62296779
N-[[3-chloro-6-(4-methylphenoxy)-2-pyridinyl]methyl]propan-1-amine
CID 62298286
N-[[3-chloro-6-(2-ethoxyethoxy)-2-pyridinyl]methyl]ethanamine
CID 62291916
N-[[3-chloro-6-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine
CID 63488284
N-[(3-chloro-6-heptoxy-2-pyridinyl)methyl]-2-methylpropan-1-amine
CID 63488450
1-(3-chloro-6-octoxy-2-pyridinyl)-N-methylmethanamine
CID 55194459

Frequently Asked Questions

What is the IUPAC name of N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine (CID 62289677) is N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine is C=CCCOc1ccc(Cl)c(CNCCC)n1.
What is the InChIKey of N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine?
The InChIKey is WKTBNFQRDNDXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-3-5-9-17-13-7-6-11(14)12(16-13)10-15-8-4-2/h3,6-7,15H,1,4-5,8-10H2,2H3.
What are the key properties of N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine?
N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine has a molecular weight of 254.76 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-but-3-enoxy-3-chloro-2-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 62289677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).