2-[[bis(2-methylpropyl)amino]methyl]benzoic acid

C16H25NO2 — CID 22680071

IUPAC2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
SMILESCC(C)CN(Cc1ccccc1C(=O)O)CC(C)C
InChIInChI=1S/C16H25NO2/c1-12(2)9-17(10-13(3)4)11-14-7-5-6-8-15(14)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19)
InChIKeyBXROLJVQOAXYQL-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.50
Rot. Bonds7

About 2-[[bis(2-methylpropyl)amino]methyl]benzoic acid

2-[[bis(2-methylpropyl)amino]methyl]benzoic acid (PubChem CID 22680071) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[[bis(2-methylpropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
PubChem CID22680071
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
SMILESCC(C)CN(Cc1ccccc1C(=O)O)CC(C)C
InChIInChI=1S/C16H25NO2/c1-12(2)9-17(10-13(3)4)11-14-7-5-6-8-15(14)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19)
InChIKeyBXROLJVQOAXYQL-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 46982647
2-[(2-carbamoylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 63064878
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
methyl 2-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]acetate
CID 115462632
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
CID 107480825
2-(5-methylhexyl)benzoic acid
CID 122392323
2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid
CID 43572310
2-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]acetohydrazide
CID 115465400
2-[[bis(2-methylpropyl)amino]methyl]benzaldehyde
CID 91656478
2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
2-(6-methylheptyl)benzoic acid
CID 23133407
2-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]benzoic acid
CID 115923695

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-methylpropyl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[bis(2-methylpropyl)amino]methyl]benzoic acid (CID 22680071) is 2-[[bis(2-methylpropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[bis(2-methylpropyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[bis(2-methylpropyl)amino]methyl]benzoic acid is CC(C)CN(Cc1ccccc1C(=O)O)CC(C)C.
What is the InChIKey of 2-[[bis(2-methylpropyl)amino]methyl]benzoic acid?
The InChIKey is BXROLJVQOAXYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)9-17(10-13(3)4)11-14-7-5-6-8-15(14)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19).
What are the key properties of 2-[[bis(2-methylpropyl)amino]methyl]benzoic acid?
2-[[bis(2-methylpropyl)amino]methyl]benzoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-methylpropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 22680071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).