acetic acid;3-methylbutanimidamide

C7H16N2O2 — CID 44607755

IUPACacetic acid;3-methylbutanimidamide
SMILESCC(=O)O.[H]/N=C(\N)CC(C)C
InChIInChI=1S/C5H12N2.C2H4O2/c1-4(2)3-5(6)7;1-2(3)4/h4H,3H2,1-2H3,(H3,6,7);1H3,(H,3,4)
InChIKeyDCDOGNHJVZASMO-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.06
Rot. Bonds2

About acetic acid;3-methylbutanimidamide

acetic acid;3-methylbutanimidamide (PubChem CID 44607755) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is acetic acid;3-methylbutanimidamide.

Molecular Properties

Compound Nameacetic acid;3-methylbutanimidamide
PubChem CID44607755
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Nameacetic acid;3-methylbutanimidamide
SMILESCC(=O)O.[H]/N=C(\N)CC(C)C
InChIInChI=1S/C5H12N2.C2H4O2/c1-4(2)3-5(6)7;1-2(3)4/h4H,3H2,1-2H3,(H3,6,7);1H3,(H,3,4)
InChIKeyDCDOGNHJVZASMO-UHFFFAOYSA-N
XLogP1.06
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-methylbutanimidamide?
The IUPAC name of acetic acid;3-methylbutanimidamide (CID 44607755) is acetic acid;3-methylbutanimidamide.
What is the SMILES notation for acetic acid;3-methylbutanimidamide?
The canonical SMILES for acetic acid;3-methylbutanimidamide is CC(=O)O.[H]/N=C(\N)CC(C)C.
What is the InChIKey of acetic acid;3-methylbutanimidamide?
The InChIKey is DCDOGNHJVZASMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2.C2H4O2/c1-4(2)3-5(6)7;1-2(3)4/h4H,3H2,1-2H3,(H3,6,7);1H3,(H,3,4).
What are the key properties of acetic acid;3-methylbutanimidamide?
acetic acid;3-methylbutanimidamide has a molecular weight of 160.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-methylbutanimidamide is sourced from PubChem (CID 44607755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).