tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate

C17H24ClNO2 — CID 11312914

IUPACtert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate
SMILESCC(C)CC(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClNO2/c1-12(2)10-15(16(20)21-17(3,4)5)19-11-13-6-8-14(18)9-7-13/h6-9,11-12,15H,10H2,1-5H3/b19-11+
InChIKeyNXKDDJPFWNYJNY-YBFXNURJSA-N
MW309.84 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate

tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate (PubChem CID 11312914) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate
PubChem CID11312914
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Nametert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate
SMILESCC(C)CC(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClNO2/c1-12(2)10-15(16(20)21-17(3,4)5)19-11-13-6-8-14(18)9-7-13/h6-9,11-12,15H,10H2,1-5H3/b19-11+
InChIKeyNXKDDJPFWNYJNY-YBFXNURJSA-N
XLogP4.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate?
The IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate (CID 11312914) is tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate is CC(C)CC(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate?
The InChIKey is NXKDDJPFWNYJNY-YBFXNURJSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12(2)10-15(16(20)21-17(3,4)5)19-11-13-6-8-14(18)9-7-13/h6-9,11-12,15H,10H2,1-5H3/b19-11+.
What are the key properties of tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate?
tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate has a molecular weight of 309.84 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chlorophenyl)methylideneamino]-4-methylpentanoate is sourced from PubChem (CID 11312914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).