benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate

C20H23NO2 — CID 69026130

IUPACbenzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate
SMILESCC(C)(N)Cc1cccc(C=CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H23NO2/c1-20(2,21)14-18-10-6-9-16(13-18)11-12-19(22)23-15-17-7-4-3-5-8-17/h3-13H,14-15,21H2,1-2H3
InChIKeyGERBVVRTGOFPHA-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.72
Rot. Bonds6

About benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate

benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate (PubChem CID 69026130) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate
PubChem CID69026130
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namebenzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate
SMILESCC(C)(N)Cc1cccc(C=CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H23NO2/c1-20(2,21)14-18-10-6-9-16(13-18)11-12-19(22)23-15-17-7-4-3-5-8-17/h3-13H,14-15,21H2,1-2H3
InChIKeyGERBVVRTGOFPHA-UHFFFAOYSA-N
XLogP3.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
CID 141299715
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl 2-(2-phenylethenyl)but-2-enedioate
CID 174770174
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
benzyl 3-phenylprop-2-enoate;2,5-dimethoxyoxolane
CID 70005636
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate?
The IUPAC name of benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate (CID 69026130) is benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate.
What is the SMILES notation for benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate?
The canonical SMILES for benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate is CC(C)(N)Cc1cccc(C=CC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate?
The InChIKey is GERBVVRTGOFPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(2,21)14-18-10-6-9-16(13-18)11-12-19(22)23-15-17-7-4-3-5-8-17/h3-13H,14-15,21H2,1-2H3.
What are the key properties of benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate?
benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate has a molecular weight of 309.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate is sourced from PubChem (CID 69026130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).