3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid

C17H27NO2 — CID 63074344

IUPAC3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid
SMILESCCC(CC)CN(CC)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-4-14(5-2)13-18(6-3)16(12-17(19)20)15-10-8-7-9-11-15/h7-11,14,16H,4-6,12-13H2,1-3H3,(H,19,20)
InChIKeyCTJBYFOHHIQCLD-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.96
Rot. Bonds9

About 3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid

3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid (PubChem CID 63074344) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid
PubChem CID63074344
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid
SMILESCCC(CC)CN(CC)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-4-14(5-2)13-18(6-3)16(12-17(19)20)15-10-8-7-9-11-15/h7-11,14,16H,4-6,12-13H2,1-3H3,(H,19,20)
InChIKeyCTJBYFOHHIQCLD-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl(2-methylpropyl)amino]-3-phenylpropanoic acid
CID 63067218
2-[ethyl(2-ethylbutyl)amino]-2-phenylacetic acid
CID 61436697
(3R)-3-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 7375300
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid
CID 63068759
2-N-ethyl-2-N-(2-ethylbutyl)-1-phenylbutane-1,2-diamine
CID 63467588
2-N-ethyl-2-N-(2-ethylbutyl)-1-phenylpropane-1,2-diamine
CID 61436521
3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201
3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid
CID 65061851
2-[ethyl-(3-methyl-1-phenylbutyl)amino]acetic acid
CID 65063538
(2R)-2-(diethylamino)-2-phenylethanol
CID 13119692

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid (CID 63074344) is 3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid is CCC(CC)CN(CC)C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid?
The InChIKey is CTJBYFOHHIQCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-14(5-2)13-18(6-3)16(12-17(19)20)15-10-8-7-9-11-15/h7-11,14,16H,4-6,12-13H2,1-3H3,(H,19,20).
What are the key properties of 3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid?
3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 63074344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).