3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid

C17H28N2O2 — CID 82320010

IUPAC3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid
SMILESCCc1ccccc1N(CCCN(C)C)CC(C)C(=O)O
InChIInChI=1S/C17H28N2O2/c1-5-15-9-6-7-10-16(15)19(12-8-11-18(3)4)13-14(2)17(20)21/h6-7,9-10,14H,5,8,11-13H2,1-4H3,(H,20,21)
InChIKeyXWBNTTSCYXNKOX-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.73
Rot. Bonds9

About 3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid

3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid (PubChem CID 82320010) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid
PubChem CID82320010
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid
SMILESCCc1ccccc1N(CCCN(C)C)CC(C)C(=O)O
InChIInChI=1S/C17H28N2O2/c1-5-15-9-6-7-10-16(15)19(12-8-11-18(3)4)13-14(2)17(20)21/h6-7,9-10,14H,5,8,11-13H2,1-4H3,(H,20,21)
InChIKeyXWBNTTSCYXNKOX-UHFFFAOYSA-N
XLogP2.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid
CID 82317319
3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
CID 82318030
3-[2-(diethylamino)phenyl]-2-methylpropanoic acid
CID 117342727
3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82320041
N'-ethyl-N'-[2-(ethylaminomethyl)phenyl]-N,N-dimethylpropane-1,3-diamine
CID 102995262
2-[N-(2-carboxyethyl)-2-ethylanilino]propanoic acid
CID 82317140
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319181
3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
CID 82318190
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
CID 82318061
3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82330442
3-[3-(dimethylamino)propyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82330415

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid (CID 82320010) is 3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid is CCc1ccccc1N(CCCN(C)C)CC(C)C(=O)O.
What is the InChIKey of 3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid?
The InChIKey is XWBNTTSCYXNKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-15-9-6-7-10-16(15)19(12-8-11-18(3)4)13-14(2)17(20)21/h6-7,9-10,14H,5,8,11-13H2,1-4H3,(H,20,21).
What are the key properties of 3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid?
3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid has a molecular weight of 292.42 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82320010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).