3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid

C8H14ClNO2 — CID 61010350

IUPAC3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid
SMILESCCN(C/C=C/Cl)CCC(=O)O
InChIInChI=1S/C8H14ClNO2/c1-2-10(6-3-5-9)7-4-8(11)12/h3,5H,2,4,6-7H2,1H3,(H,11,12)/b5-3+
InChIKeyNQJYCHQXCAZYLJ-HWKANZROSA-N
MW191.66 g/mol
LogP1.54
Rot. Bonds6

About 3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid

3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid (PubChem CID 61010350) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid
PubChem CID61010350
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid
SMILESCCN(C/C=C/Cl)CCC(=O)O
InChIInChI=1S/C8H14ClNO2/c1-2-10(6-3-5-9)7-4-8(11)12/h3,5H,2,4,6-7H2,1H3,(H,11,12)/b5-3+
InChIKeyNQJYCHQXCAZYLJ-HWKANZROSA-N
XLogP1.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid (CID 61010350) is 3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid is CCN(C/C=C/Cl)CCC(=O)O.
What is the InChIKey of 3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid?
The InChIKey is NQJYCHQXCAZYLJ-HWKANZROSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-2-10(6-3-5-9)7-4-8(11)12/h3,5H,2,4,6-7H2,1H3,(H,11,12)/b5-3+.
What are the key properties of 3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid?
3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid has a molecular weight of 191.66 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-chloroprop-2-enyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61010350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).