methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate

C21H23NO2 — CID 135233265

IUPACmethyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate
SMILESC=CCc1cc(CC=C)cc(CNc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C21H23NO2/c1-4-7-16-11-17(8-5-2)13-18(12-16)15-22-20-10-6-9-19(14-20)21(23)24-3/h4-6,9-14,22H,1-2,7-8,15H2,3H3
InChIKeyLDUHVVFCAJPEFC-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.54
Rot. Bonds8

About methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate

methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate (PubChem CID 135233265) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate
PubChem CID135233265
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namemethyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate
SMILESC=CCc1cc(CC=C)cc(CNc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C21H23NO2/c1-4-7-16-11-17(8-5-2)13-18(12-16)15-22-20-10-6-9-19(14-20)21(23)24-3/h4-6,9-14,22H,1-2,7-8,15H2,3H3
InChIKeyLDUHVVFCAJPEFC-UHFFFAOYSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 6-prop-2-enylnaphthalene-2-carboxylate
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methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
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methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
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tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
CID 70963157

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate?
The IUPAC name of methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate (CID 135233265) is methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate.
What is the SMILES notation for methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate?
The canonical SMILES for methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate is C=CCc1cc(CC=C)cc(CNc2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate?
The InChIKey is LDUHVVFCAJPEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-4-7-16-11-17(8-5-2)13-18(12-16)15-22-20-10-6-9-19(14-20)21(23)24-3/h4-6,9-14,22H,1-2,7-8,15H2,3H3.
What are the key properties of methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate?
methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate has a molecular weight of 321.42 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate is sourced from PubChem (CID 135233265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).