4-(2-Aminoethyl)-benzoic acid sodium

C9H11NNaO2 — CID 70590830

IUPAC—
SMILESNCCc1ccc(C(=O)O)cc1.[Na]
InChIInChI=1S/C9H11NO2.Na/c10-6-5-7-1-3-8(4-2-7)9(11)12;/h1-4H,5-6,10H2,(H,11,12);
InChIKeyWCLAVUGBGKPHOR-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.51
Rot. Bonds3

About 4-(2-Aminoethyl)-benzoic acid sodium

4-(2-Aminoethyl)-benzoic acid sodium (PubChem CID 70590830) has the molecular formula C9H11NNaO2 and a molecular weight of 188.18 g/mol.

Molecular Properties

Compound Name4-(2-Aminoethyl)-benzoic acid sodium
PubChem CID70590830
Molecular FormulaC9H11NNaO2
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name—
SMILESNCCc1ccc(C(=O)O)cc1.[Na]
InChIInChI=1S/C9H11NO2.Na/c10-6-5-7-1-3-8(4-2-7)9(11)12;/h1-4H,5-6,10H2,(H,11,12);
InChIKeyWCLAVUGBGKPHOR-UHFFFAOYSA-N
XLogP0.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-aminoethyl)benzoic acid;hydron;chloride
CID 56844303
4-(2-aminoethyl)benzoic acid;aniline
CID 159090875
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635
4-(2-aminoethyl)benzamide;hydrochloride
CID 23071598
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide
CID 174935970
2-[4-(2-aminoethyl)phenyl]-2-hydroxyiminoacetic acid
CID 173122187
ethane;4-propylbenzoic acid
CID 91047964
CID 70258691
CID 70258691
2-[4-(2-aminoethyl)phenyl]ethanamine;hydroiodide
CID 175484243

Frequently Asked Questions

What is the IUPAC name of 4-(2-Aminoethyl)-benzoic acid sodium?
The IUPAC name of 4-(2-Aminoethyl)-benzoic acid sodium (CID 70590830) is not available.
What is the SMILES notation for 4-(2-Aminoethyl)-benzoic acid sodium?
The canonical SMILES for 4-(2-Aminoethyl)-benzoic acid sodium is NCCc1ccc(C(=O)O)cc1.[Na].
What is the InChIKey of 4-(2-Aminoethyl)-benzoic acid sodium?
The InChIKey is WCLAVUGBGKPHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.Na/c10-6-5-7-1-3-8(4-2-7)9(11)12;/h1-4H,5-6,10H2,(H,11,12);.
What are the key properties of 4-(2-Aminoethyl)-benzoic acid sodium?
4-(2-Aminoethyl)-benzoic acid sodium has a molecular weight of 188.18 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-Aminoethyl)-benzoic acid sodium is sourced from PubChem (CID 70590830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).