4-(dimethylamino)butyl 3-phenylprop-2-enoate

C15H21NO2 — CID 70229404

IUPAC4-(dimethylamino)butyl 3-phenylprop-2-enoate
SMILESCN(C)CCCCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-16(2)12-6-7-13-18-15(17)11-10-14-8-4-3-5-9-14/h3-5,8-11H,6-7,12-13H2,1-2H3
InChIKeyMXSGIOHIFSXRCP-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.58
Rot. Bonds7

About 4-(dimethylamino)butyl 3-phenylprop-2-enoate

4-(dimethylamino)butyl 3-phenylprop-2-enoate (PubChem CID 70229404) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-(dimethylamino)butyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name4-(dimethylamino)butyl 3-phenylprop-2-enoate
PubChem CID70229404
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-(dimethylamino)butyl 3-phenylprop-2-enoate
SMILESCN(C)CCCCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-16(2)12-6-7-13-18-15(17)11-10-14-8-4-3-5-9-14/h3-5,8-11H,6-7,12-13H2,1-2H3
InChIKeyMXSGIOHIFSXRCP-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)butyl (E)-3-phenylprop-2-enoate
CID 21249779
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
6-aminohexyl (E)-3-phenylprop-2-enoate;hydrochloride
CID 19066595
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
2-[benzyl(methyl)amino]ethyl 3-phenylprop-2-enoate
CID 2908391
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
3-(2-methoxyphenoxy)propyl (E)-3-phenylprop-2-enoate
CID 5357048
bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate
CID 87123530
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate
CID 134925812

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl 3-phenylprop-2-enoate?
The IUPAC name of 4-(dimethylamino)butyl 3-phenylprop-2-enoate (CID 70229404) is 4-(dimethylamino)butyl 3-phenylprop-2-enoate.
What is the SMILES notation for 4-(dimethylamino)butyl 3-phenylprop-2-enoate?
The canonical SMILES for 4-(dimethylamino)butyl 3-phenylprop-2-enoate is CN(C)CCCCOC(=O)C=Cc1ccccc1.
What is the InChIKey of 4-(dimethylamino)butyl 3-phenylprop-2-enoate?
The InChIKey is MXSGIOHIFSXRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-16(2)12-6-7-13-18-15(17)11-10-14-8-4-3-5-9-14/h3-5,8-11H,6-7,12-13H2,1-2H3.
What are the key properties of 4-(dimethylamino)butyl 3-phenylprop-2-enoate?
4-(dimethylamino)butyl 3-phenylprop-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl 3-phenylprop-2-enoate is sourced from PubChem (CID 70229404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).