N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine

C12H18ClN3 — CID 115716970

IUPACN-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine
SMILESCC(NC1CCN(C)C1)c1cccnc1Cl
InChIInChI=1S/C12H18ClN3/c1-9(11-4-3-6-14-12(11)13)15-10-5-7-16(2)8-10/h3-4,6,9-10,15H,5,7-8H2,1-2H3
InChIKeySLGVAPIAQUHGHF-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.09
Rot. Bonds3

About N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine

N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine (PubChem CID 115716970) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine
PubChem CID115716970
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC NameN-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine
SMILESCC(NC1CCN(C)C1)c1cccnc1Cl
InChIInChI=1S/C12H18ClN3/c1-9(11-4-3-6-14-12(11)13)15-10-5-7-16(2)8-10/h3-4,6,9-10,15H,5,7-8H2,1-2H3
InChIKeySLGVAPIAQUHGHF-UHFFFAOYSA-N
XLogP2.09
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine?
The IUPAC name of N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine (CID 115716970) is N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine.
What is the SMILES notation for N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine?
The canonical SMILES for N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine is CC(NC1CCN(C)C1)c1cccnc1Cl.
What is the InChIKey of N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine?
The InChIKey is SLGVAPIAQUHGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-9(11-4-3-6-14-12(11)13)15-10-5-7-16(2)8-10/h3-4,6,9-10,15H,5,7-8H2,1-2H3.
What are the key properties of N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine?
N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine has a molecular weight of 239.75 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-3-pyridinyl)ethyl]-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 115716970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).