7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one

C17H23NO3 — CID 139664069

IUPAC7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(N(C)CCCCCCO)ccc12
InChIInChI=1S/C17H23NO3/c1-13-11-17(20)21-16-12-14(7-8-15(13)16)18(2)9-5-3-4-6-10-19/h7-8,11-12,19H,3-6,9-10H2,1-2H3
InChIKeyYVGXCKZBSABVDN-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.09
Rot. Bonds7

About 7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one

7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one (PubChem CID 139664069) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one
PubChem CID139664069
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(N(C)CCCCCCO)ccc12
InChIInChI=1S/C17H23NO3/c1-13-11-17(20)21-16-12-14(7-8-15(13)16)18(2)9-5-3-4-6-10-19/h7-8,11-12,19H,3-6,9-10H2,1-2H3
InChIKeyYVGXCKZBSABVDN-UHFFFAOYSA-N
XLogP3.09
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[ethyl(methyl)amino]-4-methylchromen-2-one
CID 142927379
7-(dibutylamino)-4-methylchromen-2-one
CID 57354868
7-[2-hydroxyethyl(methyl)amino]chromen-2-one
CID 87789363
7-(2-hydroxyethyl)-4-methylchromen-2-one
CID 59776497
5-[N,3-dimethyl-4-(methylaminomethyl)anilino]pentan-1-ol
CID 107201156
sodium;7-(diethylamino)-4-methylchromen-2-one;hydride;sulfuric acid
CID 174050797
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
CID 167499010
7-(diethylamino)-4-methylchromen-2-one sulfate
CID 23622381
7-(diethylamino)-5-methylchromen-2-one
CID 164804520
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
6-(N,3-dimethylanilino)hexan-1-ol
CID 103737894
1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19653426

Frequently Asked Questions

What is the IUPAC name of 7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one?
The IUPAC name of 7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one (CID 139664069) is 7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one.
What is the SMILES notation for 7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one?
The canonical SMILES for 7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(N(C)CCCCCCO)ccc12.
What is the InChIKey of 7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one?
The InChIKey is YVGXCKZBSABVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-11-17(20)21-16-12-14(7-8-15(13)16)18(2)9-5-3-4-6-10-19/h7-8,11-12,19H,3-6,9-10H2,1-2H3.
What are the key properties of 7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one?
7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one has a molecular weight of 289.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one is sourced from PubChem (CID 139664069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).