2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid

C9H18N2O2 — CID 175531356

IUPAC2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid
SMILESC=CCC(CN(C)N(C)C)C(=O)O
InChIInChI=1S/C9H18N2O2/c1-5-6-8(9(12)13)7-11(4)10(2)3/h5,8H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyAPKMCKCVVJMUQM-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.67
Rot. Bonds6

About 2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid

2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid (PubChem CID 175531356) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid
PubChem CID175531356
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid
SMILESC=CCC(CN(C)N(C)C)C(=O)O
InChIInChI=1S/C9H18N2O2/c1-5-6-8(9(12)13)7-11(4)10(2)3/h5,8H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyAPKMCKCVVJMUQM-UHFFFAOYSA-N
XLogP0.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid?
The IUPAC name of 2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid (CID 175531356) is 2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid.
What is the SMILES notation for 2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid?
The canonical SMILES for 2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid is C=CCC(CN(C)N(C)C)C(=O)O.
What is the InChIKey of 2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid?
The InChIKey is APKMCKCVVJMUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-5-6-8(9(12)13)7-11(4)10(2)3/h5,8H,1,6-7H2,2-4H3,(H,12,13).
What are the key properties of 2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid?
2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[dimethylamino(methyl)amino]methyl]pent-4-enoic acid is sourced from PubChem (CID 175531356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).