2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride

C8H18ClN3O2 — CID 160536881

IUPAC2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride
SMILESCCC(CN(C)C)C(=O)O.Cl.N=C=N
InChIInChI=1S/C7H15NO2.CH2N2.ClH/c1-4-6(7(9)10)5-8(2)3;2-1-3;/h6H,4-5H2,1-3H3,(H,9,10);2-3H;1H
InChIKeyPYBPXDYJJJXSID-UHFFFAOYSA-N
MW223.70 g/mol
LogP1.40
Rot. Bonds4

About 2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride

2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride (PubChem CID 160536881) has the molecular formula C8H18ClN3O2 and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride
PubChem CID160536881
Molecular FormulaC8H18ClN3O2
Molecular Weight223.70 g/mol
Exact Mass223.11
IUPAC Name2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride
SMILESCCC(CN(C)C)C(=O)O.Cl.N=C=N
InChIInChI=1S/C7H15NO2.CH2N2.ClH/c1-4-6(7(9)10)5-8(2)3;2-1-3;/h6H,4-5H2,1-3H3,(H,9,10);2-3H;1H
InChIKeyPYBPXDYJJJXSID-UHFFFAOYSA-N
XLogP1.40
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride?
The IUPAC name of 2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride (CID 160536881) is 2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride.
What is the SMILES notation for 2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride?
The canonical SMILES for 2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride is CCC(CN(C)C)C(=O)O.Cl.N=C=N.
What is the InChIKey of 2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride?
The InChIKey is PYBPXDYJJJXSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.CH2N2.ClH/c1-4-6(7(9)10)5-8(2)3;2-1-3;/h6H,4-5H2,1-3H3,(H,9,10);2-3H;1H.
What are the key properties of 2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride?
2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride has a molecular weight of 223.70 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]butanoic acid;methanediimine;hydrochloride is sourced from PubChem (CID 160536881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).