methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate

C14H19NO2 — CID 59769175

IUPACmethyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate
SMILESC/C=C(\c1ccccc1N)C(C)(C)C(=O)OC
InChIInChI=1S/C14H19NO2/c1-5-11(14(2,3)13(16)17-4)10-8-6-7-9-12(10)15/h5-9H,15H2,1-4H3/b11-5+
InChIKeyQYMAVGPSDHRBDE-VZUCSPMQSA-N
MW233.31 g/mol
LogP2.87
Rot. Bonds3

About methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate

methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate (PubChem CID 59769175) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate
PubChem CID59769175
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate
SMILESC/C=C(\c1ccccc1N)C(C)(C)C(=O)OC
InChIInChI=1S/C14H19NO2/c1-5-11(14(2,3)13(16)17-4)10-8-6-7-9-12(10)15/h5-9H,15H2,1-4H3/b11-5+
InChIKeyQYMAVGPSDHRBDE-VZUCSPMQSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methoxy-4,4-dimethylhexa-2,5-dien-3-yl)aniline
CID 72556668
(E)-3-(2-aminophenyl)-2,2-dimethylpent-3-en-1-ol
CID 59769179
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hydrogen sulfite;methyl 2-aminobenzoate
CID 175096987
2-amino-N-(ethylideneamino)benzamide
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methyl 5-(2-aminophenyl)-5-oxopentanoate
CID 14382097
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methyl N-[4-[(2-aminobenzoyl)amino]phenyl]carbamate
CID 61213394

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate?
The IUPAC name of methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate (CID 59769175) is methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate.
What is the SMILES notation for methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate?
The canonical SMILES for methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate is C/C=C(\c1ccccc1N)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate?
The InChIKey is QYMAVGPSDHRBDE-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H19NO2/c1-5-11(14(2,3)13(16)17-4)10-8-6-7-9-12(10)15/h5-9H,15H2,1-4H3/b11-5+.
What are the key properties of methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate?
methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-aminophenyl)-2,2-dimethylpent-3-enoate is sourced from PubChem (CID 59769175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).