3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid

C14H19NO3 — CID 103264154

IUPAC3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid
SMILESCC1(NCc2cccc(C(=O)O)c2)CCOCC1
InChIInChI=1S/C14H19NO3/c1-14(5-7-18-8-6-14)15-10-11-3-2-4-12(9-11)13(16)17/h2-4,9,15H,5-8,10H2,1H3,(H,16,17)
InChIKeyGKEHHXMXHCWUAC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.04
Rot. Bonds4

About 3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid

3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid (PubChem CID 103264154) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid
PubChem CID103264154
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid
SMILESCC1(NCc2cccc(C(=O)O)c2)CCOCC1
InChIInChI=1S/C14H19NO3/c1-14(5-7-18-8-6-14)15-10-11-3-2-4-12(9-11)13(16)17/h2-4,9,15H,5-8,10H2,1H3,(H,16,17)
InChIKeyGKEHHXMXHCWUAC-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[[(1-methylcyclopropyl)amino]methyl]benzamide
CID 115635058
4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]oxan-4-amine
CID 115758041
3-[(morpholin-4-ylamino)methyl]benzoic acid
CID 103261048
3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid
CID 122031056
3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid
CID 122034232
3-[[(3,3-dimethylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 61428498
3-[(1-adamantylamino)methyl]benzoic acid
CID 103231285
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 62930165
3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid
CID 103261138
3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid
CID 122031051

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid (CID 103264154) is 3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid is CC1(NCc2cccc(C(=O)O)c2)CCOCC1.
What is the InChIKey of 3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid?
The InChIKey is GKEHHXMXHCWUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(5-7-18-8-6-14)15-10-11-3-2-4-12(9-11)13(16)17/h2-4,9,15H,5-8,10H2,1H3,(H,16,17).
What are the key properties of 3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid?
3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 103264154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).