[(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate

C15H21NO3 — CID 88591576

IUPAC[(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate
SMILESCCC/C(=N\OC(=O)C(C)(C)OC)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-5-9-13(12-10-7-6-8-11-12)16-19-14(17)15(2,3)18-4/h6-8,10-11H,5,9H2,1-4H3/b16-13+
InChIKeyBWDNABBRCKLHRV-DTQAZKPQSA-N
MW263.34 g/mol
LogP3.16
Rot. Bonds6

About [(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate

[(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate (PubChem CID 88591576) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate.

Molecular Properties

Compound Name[(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate
PubChem CID88591576
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate
SMILESCCC/C(=N\OC(=O)C(C)(C)OC)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-5-9-13(12-10-7-6-8-11-12)16-19-14(17)15(2,3)18-4/h6-8,10-11H,5,9H2,1-4H3/b16-13+
InChIKeyBWDNABBRCKLHRV-DTQAZKPQSA-N
XLogP3.16
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate
CID 164670763
(Z)-N,N'-dimethoxy-1,4-diphenylbutane-1,4-diimine
CID 87328023
[(E)-[(5Z)-5-acetyloxyimino-5-phenylpentan-2-ylidene]amino] acetate
CID 87328863
1-phenylbutan-1-one
CID 10315
N-methoxy-1-phenylhexan-1-imine
CID 141496906
(1-phenylhexylideneamino) 4-phenylbenzoate
CID 3098243
[(Z)-1-phenylhex-4-ynylideneamino] acetate
CID 177440442
2-(1-phenylbutylideneamino)guanidine
CID 76872532
1-phenylbutan-1-one;hydrobromide
CID 139638507
3,4-dimethoxy-N-(1-phenylbutylideneamino)benzamide
CID 3988968
ethyl [(E)-1-phenylpropylideneamino] carbonate
CID 134874580
[(Z)-1-phenyldodecylideneamino] N-naphthalen-1-ylcarbamate
CID 6535809

Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate?
The IUPAC name of [(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate (CID 88591576) is [(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate.
What is the SMILES notation for [(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate?
The canonical SMILES for [(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate is CCC/C(=N\OC(=O)C(C)(C)OC)c1ccccc1.
What is the InChIKey of [(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate?
The InChIKey is BWDNABBRCKLHRV-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-9-13(12-10-7-6-8-11-12)16-19-14(17)15(2,3)18-4/h6-8,10-11H,5,9H2,1-4H3/b16-13+.
What are the key properties of [(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate?
[(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate has a molecular weight of 263.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate is sourced from PubChem (CID 88591576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).