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

C13H16ClNO3 — CID 102670020

IUPAC3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1Cl)C1CCOC1
InChIInChI=1S/C13H16ClNO3/c1-15(11-4-5-18-8-11)7-10-3-2-9(13(16)17)6-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyDZMHQLDOPOMORD-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.26
Rot. Bonds4

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

3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid (PubChem CID 102670020) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid
PubChem CID102670020
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1Cl)C1CCOC1
InChIInChI=1S/C13H16ClNO3/c1-15(11-4-5-18-8-11)7-10-3-2-9(13(16)17)6-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyDZMHQLDOPOMORD-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 102669926
3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 82742607
methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
CID 102768022
3-[[methyl(oxolan-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 82754485
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
CID 82739555
3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 102669858
3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid
CID 102670015
4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
4-methyl-2-[[methyl(oxolan-3-yl)amino]methyl]phenol
CID 82983002
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid (CID 102670020) is 3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1Cl)C1CCOC1.
What is the InChIKey of 3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid?
The InChIKey is DZMHQLDOPOMORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-15(11-4-5-18-8-11)7-10-3-2-9(13(16)17)6-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid?
3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 102670020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).