N-tert-butyl-2-phenylethanimine

C12H17N — CID 12056257

IUPACN-tert-butyl-2-phenylethanimine
SMILESCC(C)(C)/N=C/Cc1ccccc1
InChIInChI=1S/C12H17N/c1-12(2,3)13-10-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b13-10+
InChIKeyKHZZIVMKOYAUOF-JLHYYAGUSA-N
MW175.28 g/mol
LogP3.10
Rot. Bonds2

About N-tert-butyl-2-phenylethanimine

N-tert-butyl-2-phenylethanimine (PubChem CID 12056257) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is N-tert-butyl-2-phenylethanimine.

Molecular Properties

Compound NameN-tert-butyl-2-phenylethanimine
PubChem CID12056257
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC NameN-tert-butyl-2-phenylethanimine
SMILESCC(C)(C)/N=C/Cc1ccccc1
InChIInChI=1S/C12H17N/c1-12(2,3)13-10-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b13-10+
InChIKeyKHZZIVMKOYAUOF-JLHYYAGUSA-N
XLogP3.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-tert-butyl-2-phenylethanimine?
The IUPAC name of N-tert-butyl-2-phenylethanimine (CID 12056257) is N-tert-butyl-2-phenylethanimine.
What is the SMILES notation for N-tert-butyl-2-phenylethanimine?
The canonical SMILES for N-tert-butyl-2-phenylethanimine is CC(C)(C)/N=C/Cc1ccccc1.
What is the InChIKey of N-tert-butyl-2-phenylethanimine?
The InChIKey is KHZZIVMKOYAUOF-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H17N/c1-12(2,3)13-10-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b13-10+.
What are the key properties of N-tert-butyl-2-phenylethanimine?
N-tert-butyl-2-phenylethanimine has a molecular weight of 175.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-phenylethanimine is sourced from PubChem (CID 12056257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).