1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one

C19H31NO2 — CID 3077696

IUPAC1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(NC)c(O)c1
InChIInChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-18(21)16-13-14-17(20-2)19(22)15-16/h13-15,20,22H,3-12H2,1-2H3
InChIKeyQSZXMYWSAYSYEH-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.54
Rot. Bonds12

About 1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one

1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one (PubChem CID 3077696) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one
PubChem CID3077696
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(NC)c(O)c1
InChIInChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-18(21)16-13-14-17(20-2)19(22)15-16/h13-15,20,22H,3-12H2,1-2H3
InChIKeyQSZXMYWSAYSYEH-UHFFFAOYSA-N
XLogP5.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one?
The IUPAC name of 1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one (CID 3077696) is 1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one.
What is the SMILES notation for 1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one?
The canonical SMILES for 1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one is CCCCCCCCCCCC(=O)c1ccc(NC)c(O)c1.
What is the InChIKey of 1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one?
The InChIKey is QSZXMYWSAYSYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-18(21)16-13-14-17(20-2)19(22)15-16/h13-15,20,22H,3-12H2,1-2H3.
What are the key properties of 1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one?
1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one has a molecular weight of 305.46 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-4-(methylamino)phenyl]dodecan-1-one is sourced from PubChem (CID 3077696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).