9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one

C18H29NO2 — CID 166813200

IUPAC9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one
SMILESCNc1cc(C)c(CCCCCCC(O)C(C)=O)cc1C
InChIInChI=1S/C18H29NO2/c1-13-12-17(19-4)14(2)11-16(13)9-7-5-6-8-10-18(21)15(3)20/h11-12,18-19,21H,5-10H2,1-4H3
InChIKeyAKFJXTVOCBOQPC-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.79
Rot. Bonds9

About 9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one

9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one (PubChem CID 166813200) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one.

Molecular Properties

Compound Name9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one
PubChem CID166813200
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one
SMILESCNc1cc(C)c(CCCCCCC(O)C(C)=O)cc1C
InChIInChI=1S/C18H29NO2/c1-13-12-17(19-4)14(2)11-16(13)9-7-5-6-8-10-18(21)15(3)20/h11-12,18-19,21H,5-10H2,1-4H3
InChIKeyAKFJXTVOCBOQPC-UHFFFAOYSA-N
XLogP3.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one?
The IUPAC name of 9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one (CID 166813200) is 9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one.
What is the SMILES notation for 9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one?
The canonical SMILES for 9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one is CNc1cc(C)c(CCCCCCC(O)C(C)=O)cc1C.
What is the InChIKey of 9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one?
The InChIKey is AKFJXTVOCBOQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13-12-17(19-4)14(2)11-16(13)9-7-5-6-8-10-18(21)15(3)20/h11-12,18-19,21H,5-10H2,1-4H3.
What are the key properties of 9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one?
9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one has a molecular weight of 291.44 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,5-dimethyl-4-(methylamino)phenyl]-3-hydroxynonan-2-one is sourced from PubChem (CID 166813200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).