2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid

C11H14ClNO3 — CID 134656061

IUPAC2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
SMILESNc1cc(CCCCl)cc(C(O)C(=O)O)c1
InChIInChI=1S/C11H14ClNO3/c12-3-1-2-7-4-8(6-9(13)5-7)10(14)11(15)16/h4-6,10,14H,1-3,13H2,(H,15,16)
InChIKeyGALHQLSQJYHLKE-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.56
Rot. Bonds5

About 2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid

2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656061) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656061
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
SMILESNc1cc(CCCCl)cc(C(O)C(=O)O)c1
InChIInChI=1S/C11H14ClNO3/c12-3-1-2-7-4-8(6-9(13)5-7)10(14)11(15)16/h4-6,10,14H,1-3,13H2,(H,15,16)
InChIKeyGALHQLSQJYHLKE-UHFFFAOYSA-N
XLogP1.56
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 118812332
4-(3,5-diaminophenyl)butanoic acid
CID 151286992
2-[3-(3-bromopropyl)-5-cyanophenyl]-2-hydroxyacetic acid
CID 134656556
2-hydroxy-2-[3-hydroxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657253
2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid
CID 134655933
2-(3-chloro-5-ethylphenyl)-2-hydroxyacetic acid
CID 117305915
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
2-[2-(3-chloropropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 118848081
2-[4-chloro-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656362
2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid
CID 134657421
2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656204
2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740687

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid (CID 134656061) is 2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid is Nc1cc(CCCCl)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is GALHQLSQJYHLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c12-3-1-2-7-4-8(6-9(13)5-7)10(14)11(15)16/h4-6,10,14H,1-3,13H2,(H,15,16).
What are the key properties of 2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid?
2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 243.69 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).