1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine

C13H18ClN3 — CID 129232886

IUPAC1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine
SMILESC=CC(N)C1CCN(c2cc(C)nc(Cl)c2)C1
InChIInChI=1S/C13H18ClN3/c1-3-12(15)10-4-5-17(8-10)11-6-9(2)16-13(14)7-11/h3,6-7,10,12H,1,4-5,8,15H2,2H3
InChIKeyPPSCMKHDJSPALW-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.38
Rot. Bonds3

About 1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine

1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine (PubChem CID 129232886) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine
PubChem CID129232886
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine
SMILESC=CC(N)C1CCN(c2cc(C)nc(Cl)c2)C1
InChIInChI=1S/C13H18ClN3/c1-3-12(15)10-4-5-17(8-10)11-6-9(2)16-13(14)7-11/h3,6-7,10,12H,1,4-5,8,15H2,2H3
InChIKeyPPSCMKHDJSPALW-UHFFFAOYSA-N
XLogP2.38
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine?
The IUPAC name of 1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine (CID 129232886) is 1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine.
What is the SMILES notation for 1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine?
The canonical SMILES for 1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine is C=CC(N)C1CCN(c2cc(C)nc(Cl)c2)C1.
What is the InChIKey of 1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine?
The InChIKey is PPSCMKHDJSPALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-3-12(15)10-4-5-17(8-10)11-6-9(2)16-13(14)7-11/h3,6-7,10,12H,1,4-5,8,15H2,2H3.
What are the key properties of 1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine?
1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine has a molecular weight of 251.76 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-6-methyl-4-pyridinyl)pyrrolidin-3-yl]prop-2-en-1-amine is sourced from PubChem (CID 129232886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).