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

C14H19ClN2O3 — CID 107194637

IUPAC5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCCO1)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-17(8-10-4-2-3-5-20-10)13-11(14(18)19)6-9(16)7-12(13)15/h6-7,10H,2-5,8,16H2,1H3,(H,18,19)
InChIKeyCMFDOKLMEAVDAY-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.63
Rot. Bonds4

About 5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid

5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid (PubChem CID 107194637) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
PubChem CID107194637
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCCO1)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-17(8-10-4-2-3-5-20-10)13-11(14(18)19)6-9(16)7-12(13)15/h6-7,10H,2-5,8,16H2,1H3,(H,18,19)
InChIKeyCMFDOKLMEAVDAY-UHFFFAOYSA-N
XLogP2.63
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107195913
5-amino-2-chloro-N-methyl-N-(oxan-2-ylmethyl)benzamide
CID 61430467
6-chloro-2-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 63380171
5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 107198873
3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
CID 62648696
6-methyl-4-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 81233414
5-amino-2,3-dichloro-N-(oxan-2-ylmethyl)benzamide
CID 107184869
1-[2-amino-4-[methyl(oxan-2-ylmethyl)amino]phenyl]ethanone
CID 104528515
2-amino-3-chloro-N-methyl-N-(oxan-2-ylmethyl)benzamide
CID 115540489
3-N,4-dimethyl-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 55091165
2-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 67287490
4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 102931122

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid (CID 107194637) is 5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid is CN(CC1CCCCO1)c1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid?
The InChIKey is CMFDOKLMEAVDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-17(8-10-4-2-3-5-20-10)13-11(14(18)19)6-9(16)7-12(13)15/h6-7,10H,2-5,8,16H2,1H3,(H,18,19).
What are the key properties of 5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid?
5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 107194637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).