3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one

C13H16N2O2 — CID 687355

IUPAC3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one
SMILESCC[C@@H](C)Nc1c(N)c(=O)oc2ccccc12
InChIInChI=1S/C13H16N2O2/c1-3-8(2)15-12-9-6-4-5-7-10(9)17-13(16)11(12)14/h4-8,15H,3,14H2,1-2H3/t8-/m1/s1
InChIKeyCZSJMKVVNKVDAI-MRVPVSSYSA-N
MW232.28 g/mol
LogP2.59
Rot. Bonds3

About 3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one

3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one (PubChem CID 687355) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one.

Molecular Properties

Compound Name3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one
PubChem CID687355
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one
SMILESCC[C@@H](C)Nc1c(N)c(=O)oc2ccccc12
InChIInChI=1S/C13H16N2O2/c1-3-8(2)15-12-9-6-4-5-7-10(9)17-13(16)11(12)14/h4-8,15H,3,14H2,1-2H3/t8-/m1/s1
InChIKeyCZSJMKVVNKVDAI-MRVPVSSYSA-N
XLogP2.59
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-hydrazinylchromen-2-one
CID 158299605
1-butan-2-yl-3-[4-(methylamino)-2-oxochromen-3-yl]urea
CID 50762048
3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one
CID 2836885
1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
CID 35396976
N-butan-2-yl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 5202934
1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
CID 98274767
3-amino-4-[methyl(1-phenylethyl)amino]chromen-2-one
CID 146341794
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-propan-2-ylurea
CID 6471934
3-[(3-amino-2-oxochromen-4-yl)amino]benzoate
CID 4200246
3,4-diethylchromen-2-one
CID 11680028
N-butan-2-yl-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 3980878
N-[(2R)-butan-2-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 6546749

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one?
The IUPAC name of 3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one (CID 687355) is 3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one.
What is the SMILES notation for 3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one?
The canonical SMILES for 3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one is CC[C@@H](C)Nc1c(N)c(=O)oc2ccccc12.
What is the InChIKey of 3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one?
The InChIKey is CZSJMKVVNKVDAI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-8(2)15-12-9-6-4-5-7-10(9)17-13(16)11(12)14/h4-8,15H,3,14H2,1-2H3/t8-/m1/s1.
What are the key properties of 3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one?
3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one has a molecular weight of 232.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one is sourced from PubChem (CID 687355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).