5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid

C16H18N2O4 — CID 82345839

IUPAC5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
SMILESCC1(C)CN(Cc2ccc(C(=O)O)o2)c2c(N)cccc2O1
InChIInChI=1S/C16H18N2O4/c1-16(2)9-18(8-10-6-7-13(21-10)15(19)20)14-11(17)4-3-5-12(14)22-16/h3-7H,8-9,17H2,1-2H3,(H,19,20)
InChIKeyCVAUJBVQOBMHAL-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.74
Rot. Bonds3

About 5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid

5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid (PubChem CID 82345839) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
PubChem CID82345839
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
SMILESCC1(C)CN(Cc2ccc(C(=O)O)o2)c2c(N)cccc2O1
InChIInChI=1S/C16H18N2O4/c1-16(2)9-18(8-10-6-7-13(21-10)15(19)20)14-11(17)4-3-5-12(14)22-16/h3-7H,8-9,17H2,1-2H3,(H,19,20)
InChIKeyCVAUJBVQOBMHAL-UHFFFAOYSA-N
XLogP2.74
TPSA88.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone
CID 82345772
2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine
CID 82345818
4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine
CID 82345815
2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine
CID 82345806
5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 82345995
5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 82025087
2,2-diethyl-4-[(4-fluorophenyl)methyl]-3H-1,4-benzoxazin-5-amine
CID 94777207
3-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745199
5-[(4-ethylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 20992392
5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-carboxylic acid
CID 43649080
3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid
CID 82142472
methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate
CID 82345508

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid (CID 82345839) is 5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid is CC1(C)CN(Cc2ccc(C(=O)O)o2)c2c(N)cccc2O1.
What is the InChIKey of 5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
The InChIKey is CVAUJBVQOBMHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(2)9-18(8-10-6-7-13(21-10)15(19)20)14-11(17)4-3-5-12(14)22-16/h3-7H,8-9,17H2,1-2H3,(H,19,20).
What are the key properties of 5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82345839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).