2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid

C14H18ClNO3 — CID 55225499

IUPAC2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCOC1)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-16(8-10-3-2-6-19-9-10)11-4-5-12(14(17)18)13(15)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyFXYFBOYWBGAUTH-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.90
Rot. Bonds4

About 2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid

2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid (PubChem CID 55225499) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
PubChem CID55225499
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCOC1)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-16(8-10-3-2-6-19-9-10)11-4-5-12(14(17)18)13(15)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyFXYFBOYWBGAUTH-UHFFFAOYSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-6-[methyl(oxan-3-ylmethyl)amino]pyridine-2-carboxylic acid
CID 63707725
3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 102822998
1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 55226624
1-(2,4-dichlorophenyl)-2-[methyl(oxan-3-ylmethyl)amino]propan-1-one
CID 63713469
2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63706925
2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 113419748
3-chloro-4-hydroxy-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 63706362
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
2-bromo-4-chloro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 113257549
1-[2-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 63711171
5-chloro-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 63713162
N'-hydroxy-4-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide
CID 76951558

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid (CID 55225499) is 2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid is CN(CC1CCCOC1)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The InChIKey is FXYFBOYWBGAUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-16(8-10-3-2-6-19-9-10)11-4-5-12(14(17)18)13(15)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 55225499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).