2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol

C12H17ClFNO2 — CID 103992408

IUPAC2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol
SMILESOCCOCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNO2/c13-11-3-1-4-12(14)10(11)9-15-5-2-7-17-8-6-16/h1,3-4,15-16H,2,5-9H2
InChIKeySPYSIBAGGODQQY-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.97
Rot. Bonds8

About 2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol

2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol (PubChem CID 103992408) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is 2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol
PubChem CID103992408
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC Name2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol
SMILESOCCOCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNO2/c13-11-3-1-4-12(14)10(11)9-15-5-2-7-17-8-6-16/h1,3-4,15-16H,2,5-9H2
InChIKeySPYSIBAGGODQQY-UHFFFAOYSA-N
XLogP1.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 51.97
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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Related Compounds

2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol
CID 103992603
2-[2-[(2,6-difluorophenyl)methylamino]ethoxy]ethanol
CID 28727255
2-[3-[(2-chlorophenyl)methylamino]propoxy]ethanol
CID 103992721
N-[(2,6-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82940867
N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215446
2-[(2-chloro-6-fluorophenyl)methylamino]ethyl carbamate
CID 83211387
2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol
CID 103992547
3-chloro-2-[[3-(2-methoxyethoxy)propylamino]methyl]phenol
CID 78959669
2-[(2-chloro-6-fluorophenyl)methylamino]ethyl acetate
CID 82533014
N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124984
N-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115600224
N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 43215545

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol?
The IUPAC name of 2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol (CID 103992408) is 2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol is OCCOCCCNCc1c(F)cccc1Cl.
What is the InChIKey of 2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol?
The InChIKey is SPYSIBAGGODQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2/c13-11-3-1-4-12(14)10(11)9-15-5-2-7-17-8-6-16/h1,3-4,15-16H,2,5-9H2.
What are the key properties of 2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol?
2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol has a molecular weight of 261.72 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol is sourced from PubChem (CID 103992408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).