2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate

C16H23NO2 — CID 82532023

IUPAC2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate
SMILESCC(C)CCNCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H23NO2/c1-14(2)10-11-17-12-13-19-16(18)9-8-15-6-4-3-5-7-15/h3-9,14,17H,10-13H2,1-2H3/b9-8+
InChIKeyFBPVJHNWDAHFPG-CMDGGOBGSA-N
MW261.37 g/mol
LogP2.88
Rot. Bonds8

About 2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate

2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate (PubChem CID 82532023) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate
PubChem CID82532023
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate
SMILESCC(C)CCNCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H23NO2/c1-14(2)10-11-17-12-13-19-16(18)9-8-15-6-4-3-5-7-15/h3-9,14,17H,10-13H2,1-2H3/b9-8+
InChIKeyFBPVJHNWDAHFPG-CMDGGOBGSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
3,7-dimethyloctyl (E)-3-phenylprop-2-enoate
CID 12944529
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-(prop-2-enoylamino)ethyl 3-phenylprop-2-enoate
CID 172634996
6-methylheptyl 5-phenylpenta-2,4-dienoate
CID 175772411
2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 82532766
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-[2-(tert-butylamino)ethoxy]ethyl (E)-3-phenylprop-2-enoate
CID 163977114
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate (CID 82532023) is 2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate is CC(C)CCNCCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate?
The InChIKey is FBPVJHNWDAHFPG-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H23NO2/c1-14(2)10-11-17-12-13-19-16(18)9-8-15-6-4-3-5-7-15/h3-9,14,17H,10-13H2,1-2H3/b9-8+.
What are the key properties of 2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate?
2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate has a molecular weight of 261.37 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 82532023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).