ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate

C16H23NO2 — CID 170796762

IUPACethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C16H23NO2/c1-5-19-15(18)8-6-7-12-11-13(16(2,3)4)9-10-14(12)17/h6-7,9-11H,5,8,17H2,1-4H3
InChIKeyFKOIYGQLMDEEQP-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.53
Rot. Bonds4

About ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate

ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate (PubChem CID 170796762) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate
PubChem CID170796762
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C16H23NO2/c1-5-19-15(18)8-6-7-12-11-13(16(2,3)4)9-10-14(12)17/h6-7,9-11H,5,8,17H2,1-4H3
InChIKeyFKOIYGQLMDEEQP-UHFFFAOYSA-N
XLogP3.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.53
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

ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
CID 170795886
2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170797045
2-(4-ethoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170797046
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
CID 23003531
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-(3-amino-6-methyl-2-pyridinyl)but-3-enoate
CID 170795786
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate (CID 170796762) is ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate is CCOC(=O)CC=Cc1cc(C(C)(C)C)ccc1N.
What is the InChIKey of ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate?
The InChIKey is FKOIYGQLMDEEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-19-15(18)8-6-7-12-11-13(16(2,3)4)9-10-14(12)17/h6-7,9-11H,5,8,17H2,1-4H3.
What are the key properties of ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate?
ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate has a molecular weight of 261.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate is sourced from PubChem (CID 170796762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).