3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid

C13H16ClNO2 — CID 174343818

IUPAC3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid
SMILESCCc1cc(NCCCl)ccc1C=CC(=O)O
InChIInChI=1S/C13H16ClNO2/c1-2-10-9-12(15-8-7-14)5-3-11(10)4-6-13(16)17/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyFKLBFWYYIPBQRI-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.00
Rot. Bonds6

About 3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid

3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid (PubChem CID 174343818) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid
PubChem CID174343818
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid
SMILESCCc1cc(NCCCl)ccc1C=CC(=O)O
InChIInChI=1S/C13H16ClNO2/c1-2-10-9-12(15-8-7-14)5-3-11(10)4-6-13(16)17/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyFKLBFWYYIPBQRI-UHFFFAOYSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid
CID 67571447
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid
CID 66855759
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983
(E)-3-[4-(3-chloro-2-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134627537
(E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 118814050
3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069469
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
(E)-3-[3-(2-hydroxyethylamino)phenyl]prop-2-enoic acid
CID 143268431
(E)-3-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 118819656

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid (CID 174343818) is 3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid is CCc1cc(NCCCl)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid?
The InChIKey is FKLBFWYYIPBQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-10-9-12(15-8-7-14)5-3-11(10)4-6-13(16)17/h3-6,9,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid?
3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid has a molecular weight of 253.73 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroethylamino)-2-ethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 174343818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).