2-[2-[(dibutylamino)methyl]phenyl]acetic acid

C17H27NO2 — CID 115462548

IUPAC2-[2-[(dibutylamino)methyl]phenyl]acetic acid
SMILESCCCCN(CCCC)Cc1ccccc1CC(=O)O
InChIInChI=1S/C17H27NO2/c1-3-5-11-18(12-6-4-2)14-16-10-8-7-9-15(16)13-17(19)20/h7-10H,3-6,11-14H2,1-2H3,(H,19,20)
InChIKeyMTYATNKAPBMXEO-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.72
Rot. Bonds10

About 2-[2-[(dibutylamino)methyl]phenyl]acetic acid

2-[2-[(dibutylamino)methyl]phenyl]acetic acid (PubChem CID 115462548) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[2-[(dibutylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(dibutylamino)methyl]phenyl]acetic acid
PubChem CID115462548
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[2-[(dibutylamino)methyl]phenyl]acetic acid
SMILESCCCCN(CCCC)Cc1ccccc1CC(=O)O
InChIInChI=1S/C17H27NO2/c1-3-5-11-18(12-6-4-2)14-16-10-8-7-9-15(16)13-17(19)20/h7-10H,3-6,11-14H2,1-2H3,(H,19,20)
InChIKeyMTYATNKAPBMXEO-UHFFFAOYSA-N
XLogP3.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(aminomethyl)phenyl]methyl-butylamino]acetamide
CID 55002605
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[2-[(dibutylamino)methyl]phenyl]acetonitrile
CID 82135603
2-[butyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 82978056
3-[(dibutylamino)methyl]benzene-1,2-diol
CID 15553610
2-[butyl-[(2-chlorophenyl)methyl]amino]ethanol
CID 60689529
2-(2-propylphenyl)acetic acid
CID 46897017
N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine
CID 80672295
azane;2-(2-ethylphenyl)acetic acid
CID 70384426
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
2-amino-6-[[butyl(ethyl)amino]methyl]benzoic acid
CID 104824272
N,N-dibutylbutan-1-amine;phenol
CID 172785095

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dibutylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(dibutylamino)methyl]phenyl]acetic acid (CID 115462548) is 2-[2-[(dibutylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(dibutylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(dibutylamino)methyl]phenyl]acetic acid is CCCCN(CCCC)Cc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(dibutylamino)methyl]phenyl]acetic acid?
The InChIKey is MTYATNKAPBMXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-5-11-18(12-6-4-2)14-16-10-8-7-9-15(16)13-17(19)20/h7-10H,3-6,11-14H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[(dibutylamino)methyl]phenyl]acetic acid?
2-[2-[(dibutylamino)methyl]phenyl]acetic acid has a molecular weight of 277.41 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dibutylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 115462548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).