2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid

C16H24N2O3 — CID 77081860

IUPAC2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid
SMILESCN(C)CC1(O)CCCN(Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H24N2O3/c1-17(2)11-16(21)8-5-9-18(12-16)10-13-6-3-4-7-14(13)15(19)20/h3-4,6-7,21H,5,8-12H2,1-2H3,(H,19,20)
InChIKeySSDVOLKSIYHVER-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.27
Rot. Bonds5

About 2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid

2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid (PubChem CID 77081860) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid
PubChem CID77081860
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid
SMILESCN(C)CC1(O)CCCN(Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H24N2O3/c1-17(2)11-16(21)8-5-9-18(12-16)10-13-6-3-4-7-14(13)15(19)20/h3-4,6-7,21H,5,8-12H2,1-2H3,(H,19,20)
InChIKeySSDVOLKSIYHVER-UHFFFAOYSA-N
XLogP1.27
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

(3R)-3-[(dimethylamino)methyl]-1-(quinolin-5-ylmethyl)piperidin-3-ol
CID 95897724
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate
CID 115883276
1-[4-[[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 99932555
(3S)-3-[(dimethylamino)methyl]-1-[[3-(2-methylpropoxy)phenyl]methyl]piperidin-3-ol
CID 95889308
1-[(3,5-dichloro-4-pyridinyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
CID 56916014
1-(dibenzofuran-4-ylmethyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 77097788
(3R)-1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
CID 95871785
1-[(2-carbamoylphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137008
(3S)-3-[(dimethylamino)methyl]-1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-ol
CID 95882427
(3R)-3-[(dimethylamino)methyl]-1-(2,2-diphenylethyl)pyrrolidin-3-ol
CID 95889349
2-[1-[(2-amino-3-pyridinyl)methyl]-3-hydroxypiperidin-3-yl]-N,N-dimethylacetamide
CID 167822220

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid (CID 77081860) is 2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid is CN(C)CC1(O)CCCN(Cc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid?
The InChIKey is SSDVOLKSIYHVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-17(2)11-16(21)8-5-9-18(12-16)10-13-6-3-4-7-14(13)15(19)20/h3-4,6-7,21H,5,8-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid?
2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 77081860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).