[2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone

C18H21NO3 — CID 15424264

IUPAC[2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone
SMILESCC(C)CCNc1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C18H21NO3/c1-12(2)10-11-19-16-15(20)9-8-14(18(16)22)17(21)13-6-4-3-5-7-13/h3-9,12,19-20,22H,10-11H2,1-2H3
InChIKeyCMJFLXSSSOODPR-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.79
Rot. Bonds6

About [2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone

[2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone (PubChem CID 15424264) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone
PubChem CID15424264
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone
SMILESCC(C)CCNc1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C18H21NO3/c1-12(2)10-11-19-16-15(20)9-8-14(18(16)22)17(21)13-6-4-3-5-7-13/h3-9,12,19-20,22H,10-11H2,1-2H3
InChIKeyCMJFLXSSSOODPR-UHFFFAOYSA-N
XLogP3.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone?
The IUPAC name of [2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone (CID 15424264) is [2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone.
What is the SMILES notation for [2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone?
The canonical SMILES for [2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone is CC(C)CCNc1c(O)ccc(C(=O)c2ccccc2)c1O.
What is the InChIKey of [2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone?
The InChIKey is CMJFLXSSSOODPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12(2)10-11-19-16-15(20)9-8-14(18(16)22)17(21)13-6-4-3-5-7-13/h3-9,12,19-20,22H,10-11H2,1-2H3.
What are the key properties of [2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone?
[2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone has a molecular weight of 299.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone is sourced from PubChem (CID 15424264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).