N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid

C13H19NO6 — CID 17052973

IUPACN-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
SMILESCc1ccc(CNCC2CCCO2)o1.O=C(O)C(=O)O
InChIInChI=1S/C11H17NO2.C2H2O4/c1-9-4-5-11(14-9)8-12-7-10-3-2-6-13-10;3-1(4)2(5)6/h4-5,10,12H,2-3,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKeySRFJBVXWSIAKBJ-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.01
Rot. Bonds4

About N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid

N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid (PubChem CID 17052973) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
PubChem CID17052973
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
SMILESCc1ccc(CNCC2CCCO2)o1.O=C(O)C(=O)O
InChIInChI=1S/C11H17NO2.C2H2O4/c1-9-4-5-11(14-9)8-12-7-10-3-2-6-13-10;3-1(4)2(5)6/h4-5,10,12H,2-3,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKeySRFJBVXWSIAKBJ-UHFFFAOYSA-N
XLogP1.01
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17056052
N-[(5-methylfuran-2-yl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992898
methyl 4-[5-[[[(2S)-oxolan-2-yl]methylamino]methyl]furan-2-yl]benzoate
CID 8636615
4-[(5-methylfuran-2-yl)methylcarbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 72871951
3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212805
5-[(oxolan-2-ylmethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103234752
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51675631
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 71685865
5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317293
1-[(1R)-1-(5-methylfuran-2-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94026796
N-[(4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 16807190
N-(furan-2-ylmethyl)-1-(oxan-2-yl)methanamine
CID 43403599

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid (CID 17052973) is N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid is Cc1ccc(CNCC2CCCO2)o1.O=C(O)C(=O)O.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid?
The InChIKey is SRFJBVXWSIAKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.C2H2O4/c1-9-4-5-11(14-9)8-12-7-10-3-2-6-13-10;3-1(4)2(5)6/h4-5,10,12H,2-3,6-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid?
N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid has a molecular weight of 285.30 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid is sourced from PubChem (CID 17052973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).