butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate

C15H21NO2 — CID 86644275

IUPACbutyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate
SMILESCCCCOC(=O)/C=C(\C)c1ccc(N)cc1C
InChIInChI=1S/C15H21NO2/c1-4-5-8-18-15(17)10-12(3)14-7-6-13(16)9-11(14)2/h6-7,9-10H,4-5,8,16H2,1-3H3/b12-10+
InChIKeyBLUQAIHXMXAGTL-ZRDIBKRKSA-N
MW247.34 g/mol
LogP3.32
Rot. Bonds5

About butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate

butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate (PubChem CID 86644275) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate
PubChem CID86644275
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namebutyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate
SMILESCCCCOC(=O)/C=C(\C)c1ccc(N)cc1C
InChIInChI=1S/C15H21NO2/c1-4-5-8-18-15(17)10-12(3)14-7-6-13(16)9-11(14)2/h6-7,9-10H,4-5,8,16H2,1-3H3/b12-10+
InChIKeyBLUQAIHXMXAGTL-ZRDIBKRKSA-N
XLogP3.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-amino-2-methylbenzoate
CID 45089758
ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate
CID 56950889
butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate
CID 123789877
butyl 3-hydroxybut-2-enoate
CID 86173564
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
3-(2-methoxyethoxy)propyl 4-amino-2-methylbenzoate
CID 103403389
azane;butyl 4-aminobenzoate
CID 175088613
butyl prop-2-enoate;1,2-xylene
CID 70409011
4-amino-2-nonoxybenzoic acid
CID 106954713
butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 114075371
5-amino-2-butoxybenzamide
CID 61305277

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate?
The IUPAC name of butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate (CID 86644275) is butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate.
What is the SMILES notation for butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate?
The canonical SMILES for butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate is CCCCOC(=O)/C=C(\C)c1ccc(N)cc1C.
What is the InChIKey of butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate?
The InChIKey is BLUQAIHXMXAGTL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-5-8-18-15(17)10-12(3)14-7-6-13(16)9-11(14)2/h6-7,9-10H,4-5,8,16H2,1-3H3/b12-10+.
What are the key properties of butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate?
butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate is sourced from PubChem (CID 86644275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).