methyl (E)-4-(benzylamino)-4-methylpent-2-enoate

C14H19NO2 — CID 15360341

IUPACmethyl (E)-4-(benzylamino)-4-methylpent-2-enoate
SMILESCOC(=O)/C=C/C(C)(C)NCc1ccccc1
InChIInChI=1S/C14H19NO2/c1-14(2,10-9-13(16)17-3)15-11-12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3/b10-9+
InChIKeyXDEBZFOQFUOKGT-MDZDMXLPSA-N
MW233.31 g/mol
LogP2.28
Rot. Bonds5

About methyl (E)-4-(benzylamino)-4-methylpent-2-enoate

methyl (E)-4-(benzylamino)-4-methylpent-2-enoate (PubChem CID 15360341) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl (E)-4-(benzylamino)-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(benzylamino)-4-methylpent-2-enoate
PubChem CID15360341
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl (E)-4-(benzylamino)-4-methylpent-2-enoate
SMILESCOC(=O)/C=C/C(C)(C)NCc1ccccc1
InChIInChI=1S/C14H19NO2/c1-14(2,10-9-13(16)17-3)15-11-12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3/b10-9+
InChIKeyXDEBZFOQFUOKGT-MDZDMXLPSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
methyl (E)-5-(benzylamino)pent-2-enoate
CID 11085308
(2S)-2-(benzylamino)-2-methylbut-3-en-1-ol
CID 131187397
methyl (E)-3-(dibenzylamino)prop-2-enoate
CID 5382919
methyl 2-(benzylamino)-2,3-diphenylpropanoate
CID 113225267
methyl 2-(benzylamino)-2-cyclohexylpropanoate
CID 63320778
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate
CID 177471593
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
CID 102484180
ethyl 2-(benzylamino)-3-methoxy-2-methylpropanoate
CID 62534926
dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)
CID 162035860
2-(benzylamino)-2-methylheptanoic acid
CID 80557654

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(benzylamino)-4-methylpent-2-enoate?
The IUPAC name of methyl (E)-4-(benzylamino)-4-methylpent-2-enoate (CID 15360341) is methyl (E)-4-(benzylamino)-4-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-4-(benzylamino)-4-methylpent-2-enoate?
The canonical SMILES for methyl (E)-4-(benzylamino)-4-methylpent-2-enoate is COC(=O)/C=C/C(C)(C)NCc1ccccc1.
What is the InChIKey of methyl (E)-4-(benzylamino)-4-methylpent-2-enoate?
The InChIKey is XDEBZFOQFUOKGT-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,10-9-13(16)17-3)15-11-12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3/b10-9+.
What are the key properties of methyl (E)-4-(benzylamino)-4-methylpent-2-enoate?
methyl (E)-4-(benzylamino)-4-methylpent-2-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(benzylamino)-4-methylpent-2-enoate is sourced from PubChem (CID 15360341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).