3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid

C16H23NO3 — CID 122031730

IUPAC3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid
SMILESCC(C)C1OCCC1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-11(2)15-14(6-7-20-15)10-17-9-12-4-3-5-13(8-12)16(18)19/h3-5,8,11,14-15,17H,6-7,9-10H2,1-2H3,(H,18,19)
InChIKeyZSEBCKLUJKGQJW-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.54
Rot. Bonds6

About 3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid

3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid (PubChem CID 122031730) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid
PubChem CID122031730
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid
SMILESCC(C)C1OCCC1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-11(2)15-14(6-7-20-15)10-17-9-12-4-3-5-13(8-12)16(18)19/h3-5,8,11,14-15,17H,6-7,9-10H2,1-2H3,(H,18,19)
InChIKeyZSEBCKLUJKGQJW-UHFFFAOYSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[(2R,3R)-2-propan-2-yloxolan-3-yl]methylamino]methyl]benzamide
CID 128993203
3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid
CID 122033784
3-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
CID 103267262
N-[(5-ethylfuran-2-yl)methyl]-1-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanamine
CID 129000253
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide
CID 97009863
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid
CID 99779410
N-[(3-methoxyphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine
CID 128998233
4-(aminomethyl)-N-[(2-propan-2-yloxolan-3-yl)methyl]benzamide;hydrochloride
CID 119343856
3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid
CID 122032454

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid (CID 122031730) is 3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid is CC(C)C1OCCC1CNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid?
The InChIKey is ZSEBCKLUJKGQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)15-14(6-7-20-15)10-17-9-12-4-3-5-13(8-12)16(18)19/h3-5,8,11,14-15,17H,6-7,9-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid?
3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).