3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid

C11H13Cl2NO2 — CID 112519371

IUPAC3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO2/c12-9-2-1-8(7-10(9)13)3-5-14-6-4-11(15)16/h1-2,7,14H,3-6H2,(H,15,16)
InChIKeyPSVXBUNFRFLLIX-UHFFFAOYSA-N
MW262.14 g/mol
LogP2.60
Rot. Bonds6

About 3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid

3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid (PubChem CID 112519371) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid
PubChem CID112519371
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO2/c12-9-2-1-8(7-10(9)13)3-5-14-6-4-11(15)16/h1-2,7,14H,3-6H2,(H,15,16)
InChIKeyPSVXBUNFRFLLIX-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(3,4-dichlorophenyl)-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 44429185
3-{[(3,4-Dichlorophenyl)methyl]amino}propan-1-ol
CID 418309
3-{[(3,4-Dichlorophenyl)methyl]amino}propan-1-ol hydrochloride
CID 24190013
3-{[(2-Chlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42916914
3-{[(3-Chlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42916915
N-[2-(4-chlorophenyl)ethyl]glycine
CID 57148080
N-[2-(3-chlorophenyl)ethyl]glycine
CID 82126888
beta-Alanine, N-carbamoyl-N-(3,4-dichlorobenzyl)-
CID 6451628
1-(3,4-dichlorophenyl)-N-methylmethanamine;2,2,2-trifluoroacetic acid
CID 69723180
2-(3,4-Dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid
CID 69759535
3-[(3-Chloro-2-fluorophenyl)methylamino]propanoic acid
CID 114487278
N-[2-(3,4-dichlorophenyl)ethyl]pentanamide;2,2,2-trifluoroacetic acid
CID 158457094

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid (CID 112519371) is 3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid is O=C(O)CCNCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid?
The InChIKey is PSVXBUNFRFLLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c12-9-2-1-8(7-10(9)13)3-5-14-6-4-11(15)16/h1-2,7,14H,3-6H2,(H,15,16).
What are the key properties of 3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid?
3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid has a molecular weight of 262.14 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)ethylamino]propanoic acid is sourced from PubChem (CID 112519371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).