2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid

C16H25NO3 — CID 105345880

IUPAC2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
SMILESCCC(C)N(CCOC)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H25NO3/c1-4-13(2)17(9-10-20-3)12-15-7-5-14(6-8-15)11-16(18)19/h5-8,13H,4,9-12H2,1-3H3,(H,18,19)
InChIKeyVJMXBPVYISAYBS-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.56
Rot. Bonds9

About 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid

2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid (PubChem CID 105345880) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
PubChem CID105345880
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
SMILESCCC(C)N(CCOC)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H25NO3/c1-4-13(2)17(9-10-20-3)12-15-7-5-14(6-8-15)11-16(18)19/h5-8,13H,4,9-12H2,1-3H3,(H,18,19)
InChIKeyVJMXBPVYISAYBS-UHFFFAOYSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid (CID 105345880) is 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid is CCC(C)N(CCOC)Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid?
The InChIKey is VJMXBPVYISAYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-13(2)17(9-10-20-3)12-15-7-5-14(6-8-15)11-16(18)19/h5-8,13H,4,9-12H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid?
2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid has a molecular weight of 279.38 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 105345880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).