sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate

C15H13ClNNaO3 — CID 23720688

IUPACsodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(O)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C15H14ClNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7,15,20H,8,17H2,(H,18,19);/q;+1/p-1
InChIKeyQFCJIDHMYDIPOP-UHFFFAOYSA-M
MW313.72 g/mol
LogP-1.70
Rot. Bonds4

About sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate

sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate (PubChem CID 23720688) has the molecular formula C15H13ClNNaO3 and a molecular weight of 313.72 g/mol. Its IUPAC name is sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate
PubChem CID23720688
Molecular FormulaC15H13ClNNaO3
Molecular Weight313.72 g/mol
Exact Mass313.05
IUPAC Namesodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(O)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C15H14ClNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7,15,20H,8,17H2,(H,18,19);/q;+1/p-1
InChIKeyQFCJIDHMYDIPOP-UHFFFAOYSA-M
XLogP-1.70
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate?
The IUPAC name of sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate (CID 23720688) is sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate is Nc1c(CC(=O)[O-])cccc1C(O)c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate?
The InChIKey is QFCJIDHMYDIPOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14ClNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7,15,20H,8,17H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate?
sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate has a molecular weight of 313.72 g/mol, XLogP of -1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-3-[(4-chlorophenyl)-hydroxymethyl]phenyl]acetate is sourced from PubChem (CID 23720688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).