(6-amino-2-methylchromen-2-yl)methyl benzoate

C18H17NO3 — CID 11666500

IUPAC(6-amino-2-methylchromen-2-yl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)C=Cc2cc(N)ccc2O1
InChIInChI=1S/C18H17NO3/c1-18(12-21-17(20)13-5-3-2-4-6-13)10-9-14-11-15(19)7-8-16(14)22-18/h2-11H,12,19H2,1H3
InChIKeyMXBWWIFCICQNAM-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.29
Rot. Bonds3

About (6-amino-2-methylchromen-2-yl)methyl benzoate

(6-amino-2-methylchromen-2-yl)methyl benzoate (PubChem CID 11666500) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (6-amino-2-methylchromen-2-yl)methyl benzoate.

Molecular Properties

Compound Name(6-amino-2-methylchromen-2-yl)methyl benzoate
PubChem CID11666500
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(6-amino-2-methylchromen-2-yl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)C=Cc2cc(N)ccc2O1
InChIInChI=1S/C18H17NO3/c1-18(12-21-17(20)13-5-3-2-4-6-13)10-9-14-11-15(19)7-8-16(14)22-18/h2-11H,12,19H2,1H3
InChIKeyMXBWWIFCICQNAM-UHFFFAOYSA-N
XLogP3.29
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[(4-methoxybenzoyl)amino]-2-methylchromen-2-yl]methyl benzoate
CID 11539216
[6-[(2-fluorobenzoyl)amino]-2-methylchromen-2-yl]methyl benzoate
CID 11502583
[(2S)-6-acetyl-2-methylchromen-2-yl]methyl acetate
CID 163027916
1-benzyl-3-[2-(methoxymethyl)-2-methylchromen-6-yl]urea
CID 46182038
[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
CID 118899810
[2-methyl-6-(thiophen-2-ylsulfonylamino)chromen-2-yl]methyl acetate
CID 11559930
[(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate
CID 101078741
(1-methylcyclopropyl)methyl benzoate
CID 10465127
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
CID 158970570
CID 158970570
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588

Frequently Asked Questions

What is the IUPAC name of (6-amino-2-methylchromen-2-yl)methyl benzoate?
The IUPAC name of (6-amino-2-methylchromen-2-yl)methyl benzoate (CID 11666500) is (6-amino-2-methylchromen-2-yl)methyl benzoate.
What is the SMILES notation for (6-amino-2-methylchromen-2-yl)methyl benzoate?
The canonical SMILES for (6-amino-2-methylchromen-2-yl)methyl benzoate is CC1(COC(=O)c2ccccc2)C=Cc2cc(N)ccc2O1.
What is the InChIKey of (6-amino-2-methylchromen-2-yl)methyl benzoate?
The InChIKey is MXBWWIFCICQNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-18(12-21-17(20)13-5-3-2-4-6-13)10-9-14-11-15(19)7-8-16(14)22-18/h2-11H,12,19H2,1H3.
What are the key properties of (6-amino-2-methylchromen-2-yl)methyl benzoate?
(6-amino-2-methylchromen-2-yl)methyl benzoate has a molecular weight of 295.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-methylchromen-2-yl)methyl benzoate is sourced from PubChem (CID 11666500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).