5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid

C14H15ClN2O3 — CID 107194590

IUPAC5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
SMILESCc1occc1CN(C)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C14H15ClN2O3/c1-8-9(3-4-20-8)7-17(2)13-11(14(18)19)5-10(16)6-12(13)15/h3-6H,7,16H2,1-2H3,(H,18,19)
InChIKeyATEOAZOSEYEWLV-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.16
Rot. Bonds4

About 5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid

5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid (PubChem CID 107194590) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
PubChem CID107194590
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
SMILESCc1occc1CN(C)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C14H15ClN2O3/c1-8-9(3-4-20-8)7-17(2)13-11(14(18)19)5-10(16)6-12(13)15/h3-6H,7,16H2,1-2H3,(H,18,19)
InChIKeyATEOAZOSEYEWLV-UHFFFAOYSA-N
XLogP3.16
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid (CID 107194590) is 5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid is Cc1occc1CN(C)c1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
The InChIKey is ATEOAZOSEYEWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-8-9(3-4-20-8)7-17(2)13-11(14(18)19)5-10(16)6-12(13)15/h3-6H,7,16H2,1-2H3,(H,18,19).
What are the key properties of 5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid has a molecular weight of 294.74 g/mol, XLogP of 3.16, 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-[(2-methylfuran-3-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 107194590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).