1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine

C12H18ClN3 — CID 112630186

IUPAC1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C12H18ClN3/c1-9(14)11-4-5-16(8-11)7-10-2-3-12(13)15-6-10/h2-3,6,9,11H,4-5,7-8,14H2,1H3
InChIKeyBUQFUXCZOZYWJU-UHFFFAOYSA-N
MW239.75 g/mol
LogP1.90
Rot. Bonds3

About 1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine

1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine (PubChem CID 112630186) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
PubChem CID112630186
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C12H18ClN3/c1-9(14)11-4-5-16(8-11)7-10-2-3-12(13)15-6-10/h2-3,6,9,11H,4-5,7-8,14H2,1H3
InChIKeyBUQFUXCZOZYWJU-UHFFFAOYSA-N
XLogP1.90
TPSA42.15 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 ≤ 51.90
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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Related Compounds

1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 83980773
1-[1-[(4-cyclopropylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975660
(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride
CID 71741811
5-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-N-methyl-N-phenylpyridin-2-amine
CID 120843449
1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-amine
CID 43556713
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040
1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperidin-3-ol
CID 103898564
5-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-N-methyl-N-phenylpyridin-2-amine;hydrochloride
CID 120843448
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide
CID 112630317
1-[1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]ethanamine
CID 120843387
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethanamine
CID 63596526

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine (CID 112630186) is 1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(Cc2ccc(Cl)nc2)C1.
What is the InChIKey of 1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine?
The InChIKey is BUQFUXCZOZYWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-9(14)11-4-5-16(8-11)7-10-2-3-12(13)15-6-10/h2-3,6,9,11H,4-5,7-8,14H2,1H3.
What are the key properties of 1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine?
1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine has a molecular weight of 239.75 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 112630186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).