methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate

C17H20N2O2 — CID 106489201

IUPACmethyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate
SMILESCOC(=O)C(CN)(Cc1ccc(N)cc1)c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-21-16(20)17(12-18,14-5-3-2-4-6-14)11-13-7-9-15(19)10-8-13/h2-10H,11-12,18-19H2,1H3
InChIKeyUJYRMFRQRGPVQX-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.88
Rot. Bonds5

About methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate

methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate (PubChem CID 106489201) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate
PubChem CID106489201
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate
SMILESCOC(=O)C(CN)(Cc1ccc(N)cc1)c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-21-16(20)17(12-18,14-5-3-2-4-6-14)11-13-7-9-15(19)10-8-13/h2-10H,11-12,18-19H2,1H3
InChIKeyUJYRMFRQRGPVQX-UHFFFAOYSA-N
XLogP1.88
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
methyl 2-(aminomethyl)-3-ethoxy-2-phenylpropanoate
CID 106489257
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate
CID 107067060
2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-phenylpropanoic acid
CID 106489364
ethyl (2S)-2-(aminomethyl)-2-(3-methoxyphenyl)-3-phenylpropanoate
CID 124561920
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate
CID 106489277
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
methyl (2R)-2-(4-aminophenyl)-2-phenyl-2-(prop-2-enylamino)acetate
CID 135143039
2-(aminomethyl)-3-(5-methyl-3-pyridinyl)-2-phenylpropanoic acid
CID 106489320

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate (CID 106489201) is methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate is COC(=O)C(CN)(Cc1ccc(N)cc1)c1ccccc1.
What is the InChIKey of methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate?
The InChIKey is UJYRMFRQRGPVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-21-16(20)17(12-18,14-5-3-2-4-6-14)11-13-7-9-15(19)10-8-13/h2-10H,11-12,18-19H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate?
methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate has a molecular weight of 284.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate is sourced from PubChem (CID 106489201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).