4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid

C19H19NO3 — CID 56925768

IUPAC4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid
SMILESCC1(C)C=Cc2cc(CNc3ccc(C(=O)O)cc3)ccc2O1
InChIInChI=1S/C19H19NO3/c1-19(2)10-9-15-11-13(3-8-17(15)23-19)12-20-16-6-4-14(5-7-16)18(21)22/h3-11,20H,12H2,1-2H3,(H,21,22)
InChIKeyGKWBQEXMINZSON-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.18
Rot. Bonds4

About 4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid

4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid (PubChem CID 56925768) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid
PubChem CID56925768
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid
SMILESCC1(C)C=Cc2cc(CNc3ccc(C(=O)O)cc3)ccc2O1
InChIInChI=1S/C19H19NO3/c1-19(2)10-9-15-11-13(3-8-17(15)23-19)12-20-16-6-4-14(5-7-16)18(21)22/h3-11,20H,12H2,1-2H3,(H,21,22)
InChIKeyGKWBQEXMINZSON-UHFFFAOYSA-N
XLogP4.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid (CID 56925768) is 4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid is CC1(C)C=Cc2cc(CNc3ccc(C(=O)O)cc3)ccc2O1.
What is the InChIKey of 4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid?
The InChIKey is GKWBQEXMINZSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-19(2)10-9-15-11-13(3-8-17(15)23-19)12-20-16-6-4-14(5-7-16)18(21)22/h3-11,20H,12H2,1-2H3,(H,21,22).
What are the key properties of 4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid?
4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid has a molecular weight of 309.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylchromen-6-yl)methylamino]benzoic acid is sourced from PubChem (CID 56925768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).