4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid

C14H19NO3 — CID 43611411

IUPAC4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C1CCOCC1
InChIInChI=1S/C14H19NO3/c1-15(13-6-8-18-9-7-13)10-11-2-4-12(5-3-11)14(16)17/h2-5,13H,6-10H2,1H3,(H,16,17)
InChIKeySVUMMKLCIYBJQA-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.00
Rot. Bonds4

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

4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid (PubChem CID 43611411) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
PubChem CID43611411
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C1CCOCC1
InChIInChI=1S/C14H19NO3/c1-15(13-6-8-18-9-7-13)10-11-2-4-12(5-3-11)14(16)17/h2-5,13H,6-10H2,1H3,(H,16,17)
InChIKeySVUMMKLCIYBJQA-UHFFFAOYSA-N
XLogP2.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide
CID 43611189
2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 114012202
4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid
CID 107173321
4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid
CID 43611392
N-[[4-(ethylaminomethyl)phenyl]methyl]-N-methyloxan-4-amine
CID 62431673
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid
CID 167922314
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
4-[[acetyl(cyclopentyl)amino]methyl]benzoic acid
CID 20982029
4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
CID 122035291
(3R)-N-benzyl-N-methyloxolan-3-amine
CID 178043856
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid (CID 43611411) is 4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C1CCOCC1.
What is the InChIKey of 4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
The InChIKey is SVUMMKLCIYBJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15(13-6-8-18-9-7-13)10-11-2-4-12(5-3-11)14(16)17/h2-5,13H,6-10H2,1H3,(H,16,17).
What are the key properties of 4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 43611411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).