2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid

C16H24N2O2 — CID 77081369

IUPAC2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccccc1C(=O)O)CC1CCCCN1C
InChIInChI=1S/C16H24N2O2/c1-17(12-14-8-5-6-10-18(14)2)11-13-7-3-4-9-15(13)16(19)20/h3-4,7,9,14H,5-6,8,10-12H2,1-2H3,(H,19,20)
InChIKeyWZEUKZQTOWIHSZ-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.30
Rot. Bonds5

About 2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid

2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid (PubChem CID 77081369) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid
PubChem CID77081369
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccccc1C(=O)O)CC1CCCCN1C
InChIInChI=1S/C16H24N2O2/c1-17(12-14-8-5-6-10-18(14)2)11-13-7-3-4-9-15(13)16(19)20/h3-4,7,9,14H,5-6,8,10-12H2,1-2H3,(H,19,20)
InChIKeyWZEUKZQTOWIHSZ-UHFFFAOYSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid
CID 79319788
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid
CID 107908033
1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropan-2-one
CID 79318976
2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
N-[[2-(aminomethyl)phenyl]methyl]-N-methyl-2-(1-methylpiperidin-2-yl)ethanamine
CID 107911250
1-(2-bromophenyl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
CID 79319708
N-methyl-N-[[(2S)-1-methylpiperidin-2-yl]methyl]aniline
CID 57253639
N-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-1-[(2S)-1-methylpiperidin-2-yl]methanamine
CID 99931195
N-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-1-[(2R)-1-methylpiperidin-2-yl]methanamine
CID 99931196
3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea
CID 126432631
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzohydrazide
CID 63574180
2-(2-hydroxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
CID 80741271

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid (CID 77081369) is 2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid is CN(Cc1ccccc1C(=O)O)CC1CCCCN1C.
What is the InChIKey of 2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is WZEUKZQTOWIHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17(12-14-8-5-6-10-18(14)2)11-13-7-3-4-9-15(13)16(19)20/h3-4,7,9,14H,5-6,8,10-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid?
2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 77081369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).