3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid

C13H19ClN2O2 — CID 58960141

IUPAC3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid
SMILESCCN(CC)c1ccc(C(CC(=O)O)NCl)cc1
InChIInChI=1S/C13H19ClN2O2/c1-3-16(4-2)11-7-5-10(6-8-11)12(15-14)9-13(17)18/h5-8,12,15H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyLMISTDRUHQWEAM-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.79
Rot. Bonds7

About 3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid

3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid (PubChem CID 58960141) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid
PubChem CID58960141
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid
SMILESCCN(CC)c1ccc(C(CC(=O)O)NCl)cc1
InChIInChI=1S/C13H19ClN2O2/c1-3-16(4-2)11-7-5-10(6-8-11)12(15-14)9-13(17)18/h5-8,12,15H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyLMISTDRUHQWEAM-UHFFFAOYSA-N
XLogP2.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)phenyl]butanoic acid
CID 20697009
N,N-diethyl-4-[1-(methylamino)propyl]aniline
CID 70917104
4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid
CID 57307281
2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid
CID 131861259
methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate
CID 165494439
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
CID 131880910
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride
CID 171242319
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400

Frequently Asked Questions

What is the IUPAC name of 3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid?
The IUPAC name of 3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid (CID 58960141) is 3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid?
The canonical SMILES for 3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid is CCN(CC)c1ccc(C(CC(=O)O)NCl)cc1.
What is the InChIKey of 3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid?
The InChIKey is LMISTDRUHQWEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-3-16(4-2)11-7-5-10(6-8-11)12(15-14)9-13(17)18/h5-8,12,15H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of 3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid?
3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid has a molecular weight of 270.76 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid is sourced from PubChem (CID 58960141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).