1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid

C13H18ClN3O4 — CID 23369524

IUPAC1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid
SMILESCN(C)CC1CN(c2cccc(Cl)n2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H16ClN3.C2H2O4/c1-14(2)6-9-7-15(8-9)11-5-3-4-10(12)13-11;3-1(4)2(5)6/h3-5,9H,6-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCLUQYYYPPXQFEY-UHFFFAOYSA-N
MW315.76 g/mol
LogP0.89
Rot. Bonds3

About 1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid

1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid (PubChem CID 23369524) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid.

Molecular Properties

Compound Name1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid
PubChem CID23369524
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid
SMILESCN(C)CC1CN(c2cccc(Cl)n2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H16ClN3.C2H2O4/c1-14(2)6-9-7-15(8-9)11-5-3-4-10(12)13-11;3-1(4)2(5)6/h3-5,9H,6-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCLUQYYYPPXQFEY-UHFFFAOYSA-N
XLogP0.89
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chloro-2-pyridinyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81474899
2-chloro-6-(3-ethylpiperidin-1-yl)pyridine
CID 63588602
6-chloro-N-(cyclopropylmethyl)-N-methylpyridine-2-carboxamide
CID 62234897
6-chloro-2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 63380022
3-(6-chloro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66372105
1-(6-chloro-2-pyridinyl)pyrrolidine-3-carboxamide
CID 107257847
6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyridine-2-carboxamide
CID 79313970
1-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 63962807
1-[1-(6-fluoro-2-pyridinyl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 54986345
2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-1-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]ethanone
CID 1483777
N-[3-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]propyl]acetamide
CID 47410070
6-[3-[3-(dimethylamino)-3-oxopropyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 72850417

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid?
The IUPAC name of 1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid (CID 23369524) is 1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid.
What is the SMILES notation for 1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid?
The canonical SMILES for 1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid is CN(C)CC1CN(c2cccc(Cl)n2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid?
The InChIKey is CLUQYYYPPXQFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3.C2H2O4/c1-14(2)6-9-7-15(8-9)11-5-3-4-10(12)13-11;3-1(4)2(5)6/h3-5,9H,6-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid?
1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid has a molecular weight of 315.76 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-2-pyridinyl)azetidin-3-yl]-N,N-dimethylmethanamine;oxalic acid is sourced from PubChem (CID 23369524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).