3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid

C23H22N2O2 — CID 68858081

IUPAC3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid
SMILESNc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1C=CC(=O)O
InChIInChI=1S/C23H22N2O2/c24-21-12-7-13-22(20(21)14-15-23(26)27)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-15H,16-17,24H2,(H,26,27)
InChIKeyLSLLHCJQEAIRQT-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.57
Rot. Bonds7

About 3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid

3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid (PubChem CID 68858081) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid
PubChem CID68858081
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid
SMILESNc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1C=CC(=O)O
InChIInChI=1S/C23H22N2O2/c24-21-12-7-13-22(20(21)14-15-23(26)27)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-15H,16-17,24H2,(H,26,27)
InChIKeyLSLLHCJQEAIRQT-UHFFFAOYSA-N
XLogP4.57
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N,2-N-dibenzylbenzene-1,2-diamine
CID 23459358
3-(2-amino-6-methylphenyl)prop-2-enoic acid
CID 169460334
3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
CID 175393808
3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid
CID 76931011
3-(2,3-diaminophenyl)prop-2-enoic acid
CID 169460294
1-[2-(dibenzylamino)phenyl]propan-1-one
CID 174718965
N-benzyl-3-(2,6-dimethoxyphenyl)-N-methylprop-2-enamide
CID 5037434
2-amino-5-(dibenzylamino)benzoic acid
CID 91288703
(E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
CID 177395576
2-[2-fluoro-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39372088
(E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43263629
amino-(2-aminophenyl)carbamic acid
CID 143072822

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid (CID 68858081) is 3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid is Nc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1C=CC(=O)O.
What is the InChIKey of 3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid?
The InChIKey is LSLLHCJQEAIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c24-21-12-7-13-22(20(21)14-15-23(26)27)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-15H,16-17,24H2,(H,26,27).
What are the key properties of 3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid?
3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid has a molecular weight of 358.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 68858081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).