N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid

C11H19NO4 — CID 3072567

IUPACN-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid
SMILESC#CCN(C)CCCCC.O=C(O)C(=O)O
InChIInChI=1S/C9H17N.C2H2O4/c1-4-6-7-9-10(3)8-5-2;3-1(4)2(5)6/h2H,4,6-9H2,1,3H3;(H,3,4)(H,5,6)
InChIKeyQLAPBGOWPAREKM-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.90
Rot. Bonds5

About N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid

N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid (PubChem CID 3072567) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid
PubChem CID3072567
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC NameN-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid
SMILESC#CCN(C)CCCCC.O=C(O)C(=O)O
InChIInChI=1S/C9H17N.C2H2O4/c1-4-6-7-9-10(3)8-5-2;3-1(4)2(5)6/h2H,4,6-9H2,1,3H3;(H,3,4)(H,5,6)
InChIKeyQLAPBGOWPAREKM-UHFFFAOYSA-N
XLogP0.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid?
The IUPAC name of N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid (CID 3072567) is N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid.
What is the SMILES notation for N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid?
The canonical SMILES for N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid is C#CCN(C)CCCCC.O=C(O)C(=O)O.
What is the InChIKey of N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid?
The InChIKey is QLAPBGOWPAREKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C2H2O4/c1-4-6-7-9-10(3)8-5-2;3-1(4)2(5)6/h2H,4,6-9H2,1,3H3;(H,3,4)(H,5,6).
What are the key properties of N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid?
N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid has a molecular weight of 229.28 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-prop-2-ynylpentan-1-amine;oxalic acid is sourced from PubChem (CID 3072567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).