2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride

C22H26ClNO3 — CID 23622392

IUPAC2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride
SMILESCCC(N)(CC)c1cc(-c2oc3ccccc3c(=O)c2C)ccc1OC.Cl
InChIInChI=1S/C22H25NO3.ClH/c1-5-22(23,6-2)17-13-15(11-12-19(17)25-4)21-14(3)20(24)16-9-7-8-10-18(16)26-21;/h7-13H,5-6,23H2,1-4H3;1H
InChIKeyTWSDEVQKCDYIJJ-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.17
Rot. Bonds5

About 2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride

2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride (PubChem CID 23622392) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride
PubChem CID23622392
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride
SMILESCCC(N)(CC)c1cc(-c2oc3ccccc3c(=O)c2C)ccc1OC.Cl
InChIInChI=1S/C22H25NO3.ClH/c1-5-22(23,6-2)17-13-15(11-12-19(17)25-4)21-14(3)20(24)16-9-7-8-10-18(16)26-21;/h7-13H,5-6,23H2,1-4H3;1H
InChIKeyTWSDEVQKCDYIJJ-UHFFFAOYSA-N
XLogP5.17
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-aminopentan-3-yl)-7-methoxy-3-methyl-2-phenylchromen-4-one;hydrochloride
CID 23622394
2-(3,4-dimethoxyphenyl)-3-phenylchromen-4-one
CID 140540725
2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 11579699
[2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 138612850
3-methoxy-2-(4-methylphenyl)chromen-4-one
CID 139049420
3-(3,4-dimethoxyphenyl)-2-methoxybenzo[f]chromen-1-one
CID 73346146
3-hydroxy-2-(2-methoxy-5-methylphenyl)chromen-4-one
CID 71733634
methanesulfonic acid;3-methyl-2-phenylchromen-4-one
CID 172814371
5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid
CID 10336351
[6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
CID 10349999
3-methoxy-2-(2-methoxyphenyl)chromen-4-one
CID 676169
ethyl 2-[2-(2-methoxyphenyl)-4-oxochromen-3-yl]acetate
CID 139291625

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride?
The IUPAC name of 2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride (CID 23622392) is 2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride.
What is the SMILES notation for 2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride?
The canonical SMILES for 2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride is CCC(N)(CC)c1cc(-c2oc3ccccc3c(=O)c2C)ccc1OC.Cl.
What is the InChIKey of 2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride?
The InChIKey is TWSDEVQKCDYIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.ClH/c1-5-22(23,6-2)17-13-15(11-12-19(17)25-4)21-14(3)20(24)16-9-7-8-10-18(16)26-21;/h7-13H,5-6,23H2,1-4H3;1H.
What are the key properties of 2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride?
2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride is sourced from PubChem (CID 23622392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).