3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid

C14H21ClN2O3 — CID 82319809

IUPAC3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
SMILESCOc1ccc(N(CCC(=O)O)CCN(C)C)cc1Cl
InChIInChI=1S/C14H21ClN2O3/c1-16(2)8-9-17(7-6-14(18)19)11-4-5-13(20-3)12(15)10-11/h4-5,10H,6-9H2,1-3H3,(H,18,19)
InChIKeyRFBXSZFMYQXJIN-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.19
Rot. Bonds8

About 3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid

3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid (PubChem CID 82319809) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
PubChem CID82319809
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
SMILESCOc1ccc(N(CCC(=O)O)CCN(C)C)cc1Cl
InChIInChI=1S/C14H21ClN2O3/c1-16(2)8-9-17(7-6-14(18)19)11-4-5-13(20-3)12(15)10-11/h4-5,10H,6-9H2,1-3H3,(H,18,19)
InChIKeyRFBXSZFMYQXJIN-UHFFFAOYSA-N
XLogP2.19
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987212
3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319825
3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride
CID 86652691
3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
CID 82319968
3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933
methyl 3-[N-[2-(dimethylamino)ethyl]anilino]propanoate
CID 57083436
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
CID 115224695
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
N-(3-chloro-4-methoxyphenyl)-N-[2-(ethylsulfonylamino)ethyl]acetamide
CID 113060257

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid?
The IUPAC name of 3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid (CID 82319809) is 3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid.
What is the SMILES notation for 3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid?
The canonical SMILES for 3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid is COc1ccc(N(CCC(=O)O)CCN(C)C)cc1Cl.
What is the InChIKey of 3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid?
The InChIKey is RFBXSZFMYQXJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-16(2)8-9-17(7-6-14(18)19)11-4-5-13(20-3)12(15)10-11/h4-5,10H,6-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid?
3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid has a molecular weight of 300.79 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid is sourced from PubChem (CID 82319809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).