ethyl 4-(2-amino-4-methylphenyl)but-3-enoate

C13H17NO2 — CID 170795846

IUPACethyl 4-(2-amino-4-methylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(C)cc1N
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)6-4-5-11-8-7-10(2)9-12(11)14/h4-5,7-9H,3,6,14H2,1-2H3
InChIKeyCXWHSMSKPRFDGR-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.54
Rot. Bonds4

About ethyl 4-(2-amino-4-methylphenyl)but-3-enoate

ethyl 4-(2-amino-4-methylphenyl)but-3-enoate (PubChem CID 170795846) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl 4-(2-amino-4-methylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4-methylphenyl)but-3-enoate
PubChem CID170795846
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl 4-(2-amino-4-methylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(C)cc1N
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)6-4-5-11-8-7-10(2)9-12(11)14/h4-5,7-9H,3,6,14H2,1-2H3
InChIKeyCXWHSMSKPRFDGR-UHFFFAOYSA-N
XLogP2.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.54
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-4-hydroxyphenyl)but-3-enoate
CID 170795886
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488
ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate
CID 170796762
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
ethyl 4-(2-methylthiophen-3-yl)but-3-enoate
CID 170795516
ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate
CID 170795868

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4-methylphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2-amino-4-methylphenyl)but-3-enoate (CID 170795846) is ethyl 4-(2-amino-4-methylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-amino-4-methylphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-amino-4-methylphenyl)but-3-enoate is CCOC(=O)CC=Cc1ccc(C)cc1N.
What is the InChIKey of ethyl 4-(2-amino-4-methylphenyl)but-3-enoate?
The InChIKey is CXWHSMSKPRFDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-16-13(15)6-4-5-11-8-7-10(2)9-12(11)14/h4-5,7-9H,3,6,14H2,1-2H3.
What are the key properties of ethyl 4-(2-amino-4-methylphenyl)but-3-enoate?
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.54, 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-4-methylphenyl)but-3-enoate is sourced from PubChem (CID 170795846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).