3-butyl-7-(propan-2-ylamino)chromen-2-one

C16H21NO2 — CID 170712453

IUPAC3-butyl-7-(propan-2-ylamino)chromen-2-one
SMILESCCCCc1cc2ccc(NC(C)C)cc2oc1=O
InChIInChI=1S/C16H21NO2/c1-4-5-6-13-9-12-7-8-14(17-11(2)3)10-15(12)19-16(13)18/h7-11,17H,4-6H2,1-3H3
InChIKeyGBUUVHJCTGHZMY-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.96
Rot. Bonds5

About 3-butyl-7-(propan-2-ylamino)chromen-2-one

3-butyl-7-(propan-2-ylamino)chromen-2-one (PubChem CID 170712453) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-butyl-7-(propan-2-ylamino)chromen-2-one.

Molecular Properties

Compound Name3-butyl-7-(propan-2-ylamino)chromen-2-one
PubChem CID170712453
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-butyl-7-(propan-2-ylamino)chromen-2-one
SMILESCCCCc1cc2ccc(NC(C)C)cc2oc1=O
InChIInChI=1S/C16H21NO2/c1-4-5-6-13-9-12-7-8-14(17-11(2)3)10-15(12)19-16(13)18/h7-11,17H,4-6H2,1-3H3
InChIKeyGBUUVHJCTGHZMY-UHFFFAOYSA-N
XLogP3.96
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-6-fluorochromen-2-one
CID 162411608
4-methyl-6-(propan-2-ylamino)-3-propylchromen-2-one;4-methyl-7-(propan-2-ylamino)-3-propylchromen-2-one
CID 170712521
2-butylbenzo[f]chromen-3-one
CID 162410575
3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one
CID 167300483
3-[3-(4-methoxyanilino)propyl]chromen-2-one
CID 50941620
3-butyl-8-methylchromen-2-one
CID 162411292
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
7-tert-butyl-3-ethylchromen-2-one
CID 89010993
N-methylpropan-2-amine;3-(2-methylpropyl)chromen-2-one;molecular hydrogen
CID 170712291
7-(ethylamino)-2-oxochromene-3-carbaldehyde
CID 89125523
N-propan-2-yl-1,2-benzoxazol-6-amine
CID 146317890
7-ethyl-3-propan-2-ylchromen-2-one
CID 176948949

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(propan-2-ylamino)chromen-2-one?
The IUPAC name of 3-butyl-7-(propan-2-ylamino)chromen-2-one (CID 170712453) is 3-butyl-7-(propan-2-ylamino)chromen-2-one.
What is the SMILES notation for 3-butyl-7-(propan-2-ylamino)chromen-2-one?
The canonical SMILES for 3-butyl-7-(propan-2-ylamino)chromen-2-one is CCCCc1cc2ccc(NC(C)C)cc2oc1=O.
What is the InChIKey of 3-butyl-7-(propan-2-ylamino)chromen-2-one?
The InChIKey is GBUUVHJCTGHZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-5-6-13-9-12-7-8-14(17-11(2)3)10-15(12)19-16(13)18/h7-11,17H,4-6H2,1-3H3.
What are the key properties of 3-butyl-7-(propan-2-ylamino)chromen-2-one?
3-butyl-7-(propan-2-ylamino)chromen-2-one has a molecular weight of 259.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(propan-2-ylamino)chromen-2-one is sourced from PubChem (CID 170712453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).