(4-imino-4-phenylbutan-2-yl) formate

C11H13NO2 — CID 174425924

IUPAC(4-imino-4-phenylbutan-2-yl) formate
SMILES[H]/N=C(\CC(C)OC=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(14-8-13)7-11(12)10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3/b12-11+
InChIKeyARWNIIZZRCKEHY-VAWYXSNFSA-N
MW191.23 g/mol
LogP2.01
Rot. Bonds5

About (4-imino-4-phenylbutan-2-yl) formate

(4-imino-4-phenylbutan-2-yl) formate (PubChem CID 174425924) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (4-imino-4-phenylbutan-2-yl) formate.

Molecular Properties

Compound Name(4-imino-4-phenylbutan-2-yl) formate
PubChem CID174425924
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(4-imino-4-phenylbutan-2-yl) formate
SMILES[H]/N=C(\CC(C)OC=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(14-8-13)7-11(12)10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3/b12-11+
InChIKeyARWNIIZZRCKEHY-VAWYXSNFSA-N
XLogP2.01
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-imino-4-phenylbutan-2-yl) formate?
The IUPAC name of (4-imino-4-phenylbutan-2-yl) formate (CID 174425924) is (4-imino-4-phenylbutan-2-yl) formate.
What is the SMILES notation for (4-imino-4-phenylbutan-2-yl) formate?
The canonical SMILES for (4-imino-4-phenylbutan-2-yl) formate is [H]/N=C(\CC(C)OC=O)c1ccccc1.
What is the InChIKey of (4-imino-4-phenylbutan-2-yl) formate?
The InChIKey is ARWNIIZZRCKEHY-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H13NO2/c1-9(14-8-13)7-11(12)10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3/b12-11+.
What are the key properties of (4-imino-4-phenylbutan-2-yl) formate?
(4-imino-4-phenylbutan-2-yl) formate has a molecular weight of 191.23 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imino-4-phenylbutan-2-yl) formate is sourced from PubChem (CID 174425924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).