2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid

C16H25NO2 — CID 117042008

IUPAC2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid
SMILESCCC(C)c1ccc(CCN(C)C(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-5-12(2)15-8-6-14(7-9-15)10-11-17(4)13(3)16(18)19/h6-9,12-13H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyZMVYLOFTDWMQKJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.15
Rot. Bonds7

About 2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid

2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid (PubChem CID 117042008) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid
PubChem CID117042008
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid
SMILESCCC(C)c1ccc(CCN(C)C(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-5-12(2)15-8-6-14(7-9-15)10-11-17(4)13(3)16(18)19/h6-9,12-13H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyZMVYLOFTDWMQKJ-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720
N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194057
2-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid
CID 115170394
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913768
3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040444
2-amino-4-(4-butan-2-ylphenyl)butanoic acid
CID 112511842
[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol
CID 115228380
2-[2-(2,3-dihydro-1H-inden-5-yl)ethyl-methylamino]propanoic acid
CID 117042005
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042024
2-(4-butan-2-ylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258991
2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
2-[methyl(2-phenylethyl)amino]propanamide
CID 47280413

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid?
The IUPAC name of 2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid (CID 117042008) is 2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid?
The canonical SMILES for 2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid is CCC(C)c1ccc(CCN(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid?
The InChIKey is ZMVYLOFTDWMQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-12(2)15-8-6-14(7-9-15)10-11-17(4)13(3)16(18)19/h6-9,12-13H,5,10-11H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid?
2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid is sourced from PubChem (CID 117042008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).