2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid

C14H15Cl2NO3 — CID 61013143

IUPAC2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2NO3/c1-2-8-17(9-13(19)20)12(18)7-6-10-4-3-5-11(15)14(10)16/h3-7H,2,8-9H2,1H3,(H,19,20)/b7-6+
InChIKeyJQXNBCJCKOSQBR-VOTSOKGWSA-N
MW316.18 g/mol
LogP3.33
Rot. Bonds6

About 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid

2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid (PubChem CID 61013143) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
PubChem CID61013143
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2NO3/c1-2-8-17(9-13(19)20)12(18)7-6-10-4-3-5-11(15)14(10)16/h3-7H,2,8-9H2,1H3,(H,19,20)/b7-6+
InChIKeyJQXNBCJCKOSQBR-VOTSOKGWSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901044
ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61013050
2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012488
(Z)-3-(2,3-dichlorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305734
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
3-(2,3-dichlorophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76940070
methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate
CID 76912417
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012752
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid
CID 54898473
3-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352018
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012497
3-(2,3-dichlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 4851047

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid (CID 61013143) is 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)/C=C/c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid?
The InChIKey is JQXNBCJCKOSQBR-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-2-8-17(9-13(19)20)12(18)7-6-10-4-3-5-11(15)14(10)16/h3-7H,2,8-9H2,1H3,(H,19,20)/b7-6+.
What are the key properties of 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid?
2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid has a molecular weight of 316.18 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid is sourced from PubChem (CID 61013143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).