3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid

C14H18N4O4 — CID 17052847

IUPAC3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid
SMILESO=C(O)C(=O)O.c1cncc(CNCCCn2ccnc2)c1
InChIInChI=1S/C12H16N4.C2H2O4/c1-3-12(9-13-4-1)10-14-5-2-7-16-8-6-15-11-16;3-1(4)2(5)6/h1,3-4,6,8-9,11,14H,2,5,7,10H2;(H,3,4)(H,5,6)
InChIKeyVAXUFNINQOIIJP-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.61
Rot. Bonds6

About 3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid

3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid (PubChem CID 17052847) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid
PubChem CID17052847
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid
SMILESO=C(O)C(=O)O.c1cncc(CNCCCn2ccnc2)c1
InChIInChI=1S/C12H16N4.C2H2O4/c1-3-12(9-13-4-1)10-14-5-2-7-16-8-6-15-11-16;3-1(4)2(5)6/h1,3-4,6,8-9,11,14H,2,5,7,10H2;(H,3,4)(H,5,6)
InChIKeyVAXUFNINQOIIJP-UHFFFAOYSA-N
XLogP0.61
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
CID 17052939
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid
CID 17053071
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61070174
3-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17155515
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 113454152
N-[(3-ethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155517
3-imidazol-1-yl-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine
CID 142817924
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156579
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid?
The IUPAC name of 3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid (CID 17052847) is 3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid.
What is the SMILES notation for 3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid?
The canonical SMILES for 3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid is O=C(O)C(=O)O.c1cncc(CNCCCn2ccnc2)c1.
What is the InChIKey of 3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid?
The InChIKey is VAXUFNINQOIIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4.C2H2O4/c1-3-12(9-13-4-1)10-14-5-2-7-16-8-6-15-11-16;3-1(4)2(5)6/h1,3-4,6,8-9,11,14H,2,5,7,10H2;(H,3,4)(H,5,6).
What are the key properties of 3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid?
3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid has a molecular weight of 306.32 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid is sourced from PubChem (CID 17052847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).