4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate

C15H21NO2 — CID 113290477

IUPAC4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate
SMILESCC(C)CC(C)OC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H21NO2/c1-11(2)9-12(3)18-15(17)8-7-13-5-4-6-14(16)10-13/h4-8,10-12H,9,16H2,1-3H3/b8-7+
InChIKeyZGELCGHVDMDNEZ-BQYQJAHWSA-N
MW247.34 g/mol
LogP3.26
Rot. Bonds5

About 4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate

4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate (PubChem CID 113290477) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Name4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate
PubChem CID113290477
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate
SMILESCC(C)CC(C)OC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H21NO2/c1-11(2)9-12(3)18-15(17)8-7-13-5-4-6-14(16)10-13/h4-8,10-12H,9,16H2,1-3H3/b8-7+
InChIKeyZGELCGHVDMDNEZ-BQYQJAHWSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide
CID 115342997
butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 130331829
2-cyclopropylethyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 106202755
(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
CID 115343736
(E)-3-(3-aminophenyl)-N-ethyl-N-(2-methylpropyl)prop-2-enamide
CID 115342801
(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide
CID 115342800
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
(E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide
CID 115343398
(2-oxo-1-propan-2-ylpyrrolidin-3-yl) (E)-3-(3-aminophenyl)prop-2-enoate
CID 167936065

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate?
The IUPAC name of 4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate (CID 113290477) is 4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate.
What is the SMILES notation for 4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate?
The canonical SMILES for 4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate is CC(C)CC(C)OC(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of 4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate?
The InChIKey is ZGELCGHVDMDNEZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)9-12(3)18-15(17)8-7-13-5-4-6-14(16)10-13/h4-8,10-12H,9,16H2,1-3H3/b8-7+.
What are the key properties of 4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate?
4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate is sourced from PubChem (CID 113290477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).