3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid

C14H19N3O5 — CID 17053071

IUPAC3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid
SMILESCc1ccc(CNCCCn2ccnc2)o1.O=C(O)C(=O)O
InChIInChI=1S/C12H17N3O.C2H2O4/c1-11-3-4-12(16-11)9-13-5-2-7-15-8-6-14-10-15;3-1(4)2(5)6/h3-4,6,8,10,13H,2,5,7,9H2,1H3;(H,3,4)(H,5,6)
InChIKeySJNJTLRYJQIQGH-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.12
Rot. Bonds6

About 3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid

3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid (PubChem CID 17053071) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid
PubChem CID17053071
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid
SMILESCc1ccc(CNCCCn2ccnc2)o1.O=C(O)C(=O)O
InChIInChI=1S/C12H17N3O.C2H2O4/c1-11-3-4-12(16-11)9-13-5-2-7-15-8-6-14-10-15;3-1(4)2(5)6/h3-4,6,8,10,13H,2,5,7,9H2,1H3;(H,3,4)(H,5,6)
InChIKeySJNJTLRYJQIQGH-UHFFFAOYSA-N
XLogP1.12
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.12
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

[5-[(3-imidazol-1-ylpropylamino)methyl]furan-2-yl]methanol
CID 64580128
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
CID 17052939
3-imidazol-1-yl-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
CID 17156318
N-(furan-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine
CID 17156294
3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid
CID 17052847
N-(furan-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine
CID 61067392
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156371
N-[[5-(imidazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine
CID 62446636
N-(1-benzofuran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine
CID 28833124
3-imidazol-1-yl-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine
CID 142817924
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156415

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid?
The IUPAC name of 3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid (CID 17053071) is 3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid.
What is the SMILES notation for 3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid?
The canonical SMILES for 3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid is Cc1ccc(CNCCCn2ccnc2)o1.O=C(O)C(=O)O.
What is the InChIKey of 3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid?
The InChIKey is SJNJTLRYJQIQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.C2H2O4/c1-11-3-4-12(16-11)9-13-5-2-7-15-8-6-14-10-15;3-1(4)2(5)6/h3-4,6,8,10,13H,2,5,7,9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid?
3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid has a molecular weight of 309.32 g/mol, XLogP of 1.12, 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-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid is sourced from PubChem (CID 17053071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).