2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid

C18H22N2O2 — CID 46982647

IUPAC2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
SMILESCC(C)CN(Cc1ccccn1)Cc1ccccc1C(=O)O
InChIInChI=1S/C18H22N2O2/c1-14(2)11-20(13-16-8-5-6-10-19-16)12-15-7-3-4-9-17(15)18(21)22/h3-10,14H,11-13H2,1-2H3,(H,21,22)
InChIKeyYRGMIGIXQRZNRH-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.44
Rot. Bonds7

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

2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 46982647) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
PubChem CID46982647
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
SMILESCC(C)CN(Cc1ccccn1)Cc1ccccc1C(=O)O
InChIInChI=1S/C18H22N2O2/c1-14(2)11-20(13-16-8-5-6-10-19-16)12-15-7-3-4-9-17(15)18(21)22/h3-10,14H,11-13H2,1-2H3,(H,21,22)
InChIKeyYRGMIGIXQRZNRH-UHFFFAOYSA-N
XLogP3.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
CID 22680071
acetic acid;bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol);manganese
CID 158480900
2-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine
CID 46988375
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2-(2-pyridin-2-ylethyl)benzoic acid;hydrochloride
CID 45075115
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
2-[(2-carbamoylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 63064878
3-methyl-N-propan-2-yl-N-(pyridin-2-ylmethyl)but-2-enamide
CID 51088401
zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate
CID 90472653
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid
CID 137343842
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid (CID 46982647) is 2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid is CC(C)CN(Cc1ccccn1)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is YRGMIGIXQRZNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-14(2)11-20(13-16-8-5-6-10-19-16)12-15-7-3-4-9-17(15)18(21)22/h3-10,14H,11-13H2,1-2H3,(H,21,22).
What are the key properties of 2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid?
2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 298.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 46982647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).