2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid

C15H15BrN2O2 — CID 2861964

IUPAC2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid
SMILESNc1ccc(Br)cc1C(NCC(=O)O)c1ccccc1
InChIInChI=1S/C15H15BrN2O2/c16-11-6-7-13(17)12(8-11)15(18-9-14(19)20)10-4-2-1-3-5-10/h1-8,15,18H,9,17H2,(H,19,20)
InChIKeyXKMGHXXIKZRCSP-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.79
Rot. Bonds5

About 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid

2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid (PubChem CID 2861964) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid
PubChem CID2861964
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid
SMILESNc1ccc(Br)cc1C(NCC(=O)O)c1ccccc1
InChIInChI=1S/C15H15BrN2O2/c16-11-6-7-13(17)12(8-11)15(18-9-14(19)20)10-4-2-1-3-5-10/h1-8,15,18H,9,17H2,(H,19,20)
InChIKeyXKMGHXXIKZRCSP-UHFFFAOYSA-N
XLogP2.79
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid?
The IUPAC name of 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid (CID 2861964) is 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid?
The canonical SMILES for 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid is Nc1ccc(Br)cc1C(NCC(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid?
The InChIKey is XKMGHXXIKZRCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-11-6-7-13(17)12(8-11)15(18-9-14(19)20)10-4-2-1-3-5-10/h1-8,15,18H,9,17H2,(H,19,20).
What are the key properties of 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid?
2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid has a molecular weight of 335.20 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetic acid is sourced from PubChem (CID 2861964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).