propyl butanimidate

C7H15NO — CID 87507227

IUPACpropyl butanimidate
SMILES[H]/N=C(\CCC)OCCC
InChIInChI=1S/C7H15NO/c1-3-5-7(8)9-6-4-2/h8H,3-6H2,1-2H3/b8-7+
InChIKeyTYUGBDMIKPYOBN-BQYQJAHWSA-N
MW129.20 g/mol
LogP2.19
Rot. Bonds4

About propyl butanimidate

propyl butanimidate (PubChem CID 87507227) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is propyl butanimidate.

Molecular Properties

Compound Namepropyl butanimidate
PubChem CID87507227
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Namepropyl butanimidate
SMILES[H]/N=C(\CCC)OCCC
InChIInChI=1S/C7H15NO/c1-3-5-7(8)9-6-4-2/h8H,3-6H2,1-2H3/b8-7+
InChIKeyTYUGBDMIKPYOBN-BQYQJAHWSA-N
XLogP2.19
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 propyl butanimidate?
The IUPAC name of propyl butanimidate (CID 87507227) is propyl butanimidate.
What is the SMILES notation for propyl butanimidate?
The canonical SMILES for propyl butanimidate is [H]/N=C(\CCC)OCCC.
What is the InChIKey of propyl butanimidate?
The InChIKey is TYUGBDMIKPYOBN-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H15NO/c1-3-5-7(8)9-6-4-2/h8H,3-6H2,1-2H3/b8-7+.
What are the key properties of propyl butanimidate?
propyl butanimidate has a molecular weight of 129.20 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl butanimidate is sourced from PubChem (CID 87507227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).