3-(benzylamino)-3-phenylpropanoic acid

C16H17NO2 — CID 4278035

IUPAC3-(benzylamino)-3-phenylpropanoic acid
SMILESO=C(O)CC(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c18-16(19)11-15(14-9-5-2-6-10-14)17-12-13-7-3-1-4-8-13/h1-10,15,17H,11-12H2,(H,18,19)
InChIKeyPKMZWIUZNKICFK-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.99
Rot. Bonds6

About 3-(benzylamino)-3-phenylpropanoic acid

3-(benzylamino)-3-phenylpropanoic acid (PubChem CID 4278035) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-(benzylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(benzylamino)-3-phenylpropanoic acid
PubChem CID4278035
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-(benzylamino)-3-phenylpropanoic acid
SMILESO=C(O)CC(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c18-16(19)11-15(14-9-5-2-6-10-14)17-12-13-7-3-1-4-8-13/h1-10,15,17H,11-12H2,(H,18,19)
InChIKeyPKMZWIUZNKICFK-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(benzylamino)-3-phenylpropanoic acid (CID 4278035) is 3-(benzylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(benzylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(benzylamino)-3-phenylpropanoic acid is O=C(O)CC(NCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzylamino)-3-phenylpropanoic acid?
The InChIKey is PKMZWIUZNKICFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c18-16(19)11-15(14-9-5-2-6-10-14)17-12-13-7-3-1-4-8-13/h1-10,15,17H,11-12H2,(H,18,19).
What are the key properties of 3-(benzylamino)-3-phenylpropanoic acid?
3-(benzylamino)-3-phenylpropanoic acid has a molecular weight of 255.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 4278035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).