4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one

C16H21NO3 — CID 9264789

IUPAC4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
SMILESCC[C@@H](CO)NCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C16H21NO3/c1-4-13(9-18)17-8-12-7-15(19)20-16-11(3)10(2)5-6-14(12)16/h5-7,13,17-18H,4,8-9H2,1-3H3/t13-/m0/s1
InChIKeyIUKSPYQUHCOPBB-ZDUSSCGKSA-N
MW275.35 g/mol
LogP2.27
Rot. Bonds5

About 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one

4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 9264789) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
PubChem CID9264789
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
SMILESCC[C@@H](CO)NCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C16H21NO3/c1-4-13(9-18)17-8-12-7-15(19)20-16-11(3)10(2)5-6-14(12)16/h5-7,13,17-18H,4,8-9H2,1-3H3/t13-/m0/s1
InChIKeyIUKSPYQUHCOPBB-ZDUSSCGKSA-N
XLogP2.27
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.27
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

7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one
CID 7928687
4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one
CID 9345895
4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9001422
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
CID 34068677
3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylbenzamide
CID 60537644
4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
CID 8718859
4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one
CID 9265888
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8992564
N-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]oxolane-2-carboxamide
CID 110275082

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one (CID 9264789) is 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one is CC[C@@H](CO)NCc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is IUKSPYQUHCOPBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-13(9-18)17-8-12-7-15(19)20-16-11(3)10(2)5-6-14(12)16/h5-7,13,17-18H,4,8-9H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one?
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 9264789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).