3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid

C11H12ClNO2 — CID 67571447

IUPAC3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid
SMILESNc1ccc(C=CC(=O)O)c(CCCl)c1
InChIInChI=1S/C11H12ClNO2/c12-6-5-9-7-10(13)3-1-8(9)2-4-11(14)15/h1-4,7H,5-6,13H2,(H,14,15)
InChIKeyXWNDFEHSTXOURO-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.15
Rot. Bonds4

About 3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid

3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid (PubChem CID 67571447) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid
PubChem CID67571447
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid
SMILESNc1ccc(C=CC(=O)O)c(CCCl)c1
InChIInChI=1S/C11H12ClNO2/c12-6-5-9-7-10(13)3-1-8(9)2-4-11(14)15/h1-4,7H,5-6,13H2,(H,14,15)
InChIKeyXWNDFEHSTXOURO-UHFFFAOYSA-N
XLogP2.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
(E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 118814050
(E)-3-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 118819656
3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid
CID 67610323
(E)-3-(5-amino-2-hydrazinylphenyl)prop-2-enoic acid
CID 131243508
(E)-3-(2-butyl-4-formylphenyl)prop-2-enoic acid
CID 87227911
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid
CID 174343818
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride
CID 170872349
5-amino-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499567

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid (CID 67571447) is 3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid is Nc1ccc(C=CC(=O)O)c(CCCl)c1.
What is the InChIKey of 3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid?
The InChIKey is XWNDFEHSTXOURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-6-5-9-7-10(13)3-1-8(9)2-4-11(14)15/h1-4,7H,5-6,13H2,(H,14,15).
What are the key properties of 3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid?
3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid has a molecular weight of 225.68 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67571447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).