2-[(decylamino)methyl]-4,6-difluorophenol

C17H27F2NO — CID 143926672

IUPAC2-[(decylamino)methyl]-4,6-difluorophenol
SMILESCCCCCCCCCCNCc1cc(F)cc(F)c1O
InChIInChI=1S/C17H27F2NO/c1-2-3-4-5-6-7-8-9-10-20-13-14-11-15(18)12-16(19)17(14)21/h11-12,20-21H,2-10,13H2,1H3
InChIKeyMNTIENSIYATHSL-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.90
Rot. Bonds11

About 2-[(decylamino)methyl]-4,6-difluorophenol

2-[(decylamino)methyl]-4,6-difluorophenol (PubChem CID 143926672) has the molecular formula C17H27F2NO and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[(decylamino)methyl]-4,6-difluorophenol.

Molecular Properties

Compound Name2-[(decylamino)methyl]-4,6-difluorophenol
PubChem CID143926672
Molecular FormulaC17H27F2NO
Molecular Weight299.40 g/mol
Exact Mass299.21
IUPAC Name2-[(decylamino)methyl]-4,6-difluorophenol
SMILESCCCCCCCCCCNCc1cc(F)cc(F)c1O
InChIInChI=1S/C17H27F2NO/c1-2-3-4-5-6-7-8-9-10-20-13-14-11-15(18)12-16(19)17(14)21/h11-12,20-21H,2-10,13H2,1H3
InChIKeyMNTIENSIYATHSL-UHFFFAOYSA-N
XLogP4.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444
N-[(2-fluorophenyl)methyl]octan-1-amine
CID 4722837
N-[(2-fluorophenyl)methyl]hexadecan-1-amine
CID 54795853
N-[(2,4,5-trimethylphenyl)methyl]hexan-1-amine
CID 43220475
4-fluoro-2-[(octylamino)methyl]benzonitrile
CID 107904656
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
N-[(2-fluoro-5-methylphenyl)methyl]pentan-1-amine
CID 115632172
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
CID 14801566

Frequently Asked Questions

What is the IUPAC name of 2-[(decylamino)methyl]-4,6-difluorophenol?
The IUPAC name of 2-[(decylamino)methyl]-4,6-difluorophenol (CID 143926672) is 2-[(decylamino)methyl]-4,6-difluorophenol.
What is the SMILES notation for 2-[(decylamino)methyl]-4,6-difluorophenol?
The canonical SMILES for 2-[(decylamino)methyl]-4,6-difluorophenol is CCCCCCCCCCNCc1cc(F)cc(F)c1O.
What is the InChIKey of 2-[(decylamino)methyl]-4,6-difluorophenol?
The InChIKey is MNTIENSIYATHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO/c1-2-3-4-5-6-7-8-9-10-20-13-14-11-15(18)12-16(19)17(14)21/h11-12,20-21H,2-10,13H2,1H3.
What are the key properties of 2-[(decylamino)methyl]-4,6-difluorophenol?
2-[(decylamino)methyl]-4,6-difluorophenol has a molecular weight of 299.40 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(decylamino)methyl]-4,6-difluorophenol is sourced from PubChem (CID 143926672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).