2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid

C16H26N2O2 — CID 65055305

IUPAC2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(C)c1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H26N2O2/c1-6-11-16(3,15(19)20)17-12(2)13-7-9-14(10-8-13)18(4)5/h7-10,12,17H,6,11H2,1-5H3,(H,19,20)
InChIKeyUSEGZCXWVICMII-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.05
Rot. Bonds7

About 2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid

2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid (PubChem CID 65055305) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid
PubChem CID65055305
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(C)c1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H26N2O2/c1-6-11-16(3,15(19)20)17-12(2)13-7-9-14(10-8-13)18(4)5/h7-10,12,17H,6,11H2,1-5H3,(H,19,20)
InChIKeyUSEGZCXWVICMII-UHFFFAOYSA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[(2-methyl-1-phenylpropyl)amino]pentanoic acid
CID 65055783
2-methyl-2-(1-phenylethylcarbamoylamino)pentanoic acid
CID 61187475
2-[1-(4-ethylphenyl)propylamino]-2-methylpentanoic acid
CID 65055646
2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid
CID 65055942
3-[[1-[4-(dimethylamino)phenyl]ethylamino]methyl]pentan-3-ol
CID 65107765
2-(butan-2-ylamino)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 54908415
2-[4-(dimethylamino)phenyl]hexan-3-one
CID 83048645
2-methyl-2-[[(1S)-1-(6-phenoxy-3-pyridinyl)ethyl]amino]hexanoic acid
CID 174215816
methyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 43756855
1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea
CID 7496154
ethyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 54921228
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]amino]ethyl]-dimethylazanium
CID 7192228

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid (CID 65055305) is 2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid is CCCC(C)(NC(C)c1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid?
The InChIKey is USEGZCXWVICMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-6-11-16(3,15(19)20)17-12(2)13-7-9-14(10-8-13)18(4)5/h7-10,12,17H,6,11H2,1-5H3,(H,19,20).
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid?
2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid has a molecular weight of 278.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid is sourced from PubChem (CID 65055305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).