benzyl butanimidate

C11H15NO — CID 19900258

IUPACbenzyl butanimidate
SMILES[H]/N=C(\CCC)OCc1ccccc1
InChIInChI=1S/C11H15NO/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8,12H,2,6,9H2,1H3/b12-11+
InChIKeyWHILGMSBHMCKAK-VAWYXSNFSA-N
MW177.25 g/mol
LogP2.98
Rot. Bonds4

About benzyl butanimidate

benzyl butanimidate (PubChem CID 19900258) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is benzyl butanimidate.

Molecular Properties

Compound Namebenzyl butanimidate
PubChem CID19900258
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Namebenzyl butanimidate
SMILES[H]/N=C(\CCC)OCc1ccccc1
InChIInChI=1S/C11H15NO/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8,12H,2,6,9H2,1H3/b12-11+
InChIKeyWHILGMSBHMCKAK-VAWYXSNFSA-N
XLogP2.98
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.98
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'}

Analyze benzyl butanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl butanimidate?
The IUPAC name of benzyl butanimidate (CID 19900258) is benzyl butanimidate.
What is the SMILES notation for benzyl butanimidate?
The canonical SMILES for benzyl butanimidate is [H]/N=C(\CCC)OCc1ccccc1.
What is the InChIKey of benzyl butanimidate?
The InChIKey is WHILGMSBHMCKAK-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8,12H,2,6,9H2,1H3/b12-11+.
What are the key properties of benzyl butanimidate?
benzyl butanimidate has a molecular weight of 177.25 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl butanimidate is sourced from PubChem (CID 19900258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).