butan-2-amine;oxalic acid

C6H13NO4 — CID 174800954

IUPACbutan-2-amine;oxalic acid
SMILESCCC(C)N.O=C(O)C(=O)O
InChIInChI=1S/C4H11N.C2H2O4/c1-3-4(2)5;3-1(4)2(5)6/h4H,3,5H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVNIXFYGCGQHFLB-UHFFFAOYSA-N
MW163.17 g/mol
LogP-0.10
Rot. Bonds1

About butan-2-amine;oxalic acid

butan-2-amine;oxalic acid (PubChem CID 174800954) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is butan-2-amine;oxalic acid.

Molecular Properties

Compound Namebutan-2-amine;oxalic acid
PubChem CID174800954
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Namebutan-2-amine;oxalic acid
SMILESCCC(C)N.O=C(O)C(=O)O
InChIInChI=1S/C4H11N.C2H2O4/c1-3-4(2)5;3-1(4)2(5)6/h4H,3,5H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVNIXFYGCGQHFLB-UHFFFAOYSA-N
XLogP-0.10
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-amine;oxalic acid?
The IUPAC name of butan-2-amine;oxalic acid (CID 174800954) is butan-2-amine;oxalic acid.
What is the SMILES notation for butan-2-amine;oxalic acid?
The canonical SMILES for butan-2-amine;oxalic acid is CCC(C)N.O=C(O)C(=O)O.
What is the InChIKey of butan-2-amine;oxalic acid?
The InChIKey is VNIXFYGCGQHFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.C2H2O4/c1-3-4(2)5;3-1(4)2(5)6/h4H,3,5H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of butan-2-amine;oxalic acid?
butan-2-amine;oxalic acid has a molecular weight of 163.17 g/mol, XLogP of -0.10, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-amine;oxalic acid is sourced from PubChem (CID 174800954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).