3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid

C15H21NO3 — CID 103261138

IUPAC3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid
SMILESCC1(C)CC(NCc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C15H21NO3/c1-15(2)9-13(6-7-19-15)16-10-11-4-3-5-12(8-11)14(17)18/h3-5,8,13,16H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyUUXOOQZEXFIEOG-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.43
Rot. Bonds4

About 3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid

3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid (PubChem CID 103261138) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid
PubChem CID103261138
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid
SMILESCC1(C)CC(NCc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C15H21NO3/c1-15(2)9-13(6-7-19-15)16-10-11-4-3-5-12(8-11)14(17)18/h3-5,8,13,16H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyUUXOOQZEXFIEOG-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
CID 83033483
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
N-[(4-ethylphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 115563697
N-[2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenyl]acetamide
CID 115563696
2,2-dimethyl-N-[(2-methylquinolin-6-yl)methyl]oxan-4-amine
CID 105378639
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 115563685
3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid
CID 103264154
2-[(2,2-dimethyloxan-4-yl)amino]-N-phenylacetamide
CID 83033070
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 106362458
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid (CID 103261138) is 3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid is CC1(C)CC(NCc2cccc(C(=O)O)c2)CCO1.
What is the InChIKey of 3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid?
The InChIKey is UUXOOQZEXFIEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2)9-13(6-7-19-15)16-10-11-4-3-5-12(8-11)14(17)18/h3-5,8,13,16H,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid?
3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 103261138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).