1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride

C12H20Cl3FN2O — CID 17294846

IUPAC1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
SMILESCC(O)CNCCNCc1c(F)cccc1Cl.Cl.Cl
InChIInChI=1S/C12H18ClFN2O.2ClH/c1-9(17)7-15-5-6-16-8-10-11(13)3-2-4-12(10)14;;/h2-4,9,15-17H,5-8H2,1H3;2*1H
InChIKeyFRFHCZGZKKFMDF-UHFFFAOYSA-N
MW333.66 g/mol
LogP2.38
Rot. Bonds7

About 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride

1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride (PubChem CID 17294846) has the molecular formula C12H20Cl3FN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
PubChem CID17294846
Molecular FormulaC12H20Cl3FN2O
Molecular Weight333.66 g/mol
Exact Mass332.06
IUPAC Name1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
SMILESCC(O)CNCCNCc1c(F)cccc1Cl.Cl.Cl
InChIInChI=1S/C12H18ClFN2O.2ClH/c1-9(17)7-15-5-6-16-8-10-11(13)3-2-4-12(10)14;;/h2-4,9,15-17H,5-8H2,1H3;2*1H
InChIKeyFRFHCZGZKKFMDF-UHFFFAOYSA-N
XLogP2.38
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol
CID 96500104
(2S)-4-[(2,6-difluorophenyl)methylamino]butan-2-ol
CID 96500088
N-[(2-chloro-6-fluorophenyl)methyl]-2,2-difluoroethanamine
CID 115405686
N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215446
N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294849
N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63981738
1-[2-[(4-chlorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294470
1-[(2-chloro-6-methoxyphenyl)methylamino]propan-2-ol
CID 115634692
2-[(2-chloro-6-fluorophenyl)methylamino]ethyl acetate
CID 82533014
(2S)-2-[(2-chloro-6-fluorophenyl)methylamino]propan-1-ol
CID 93082589
3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile
CID 28728531

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride?
The IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride (CID 17294846) is 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride is CC(O)CNCCNCc1c(F)cccc1Cl.Cl.Cl.
What is the InChIKey of 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride?
The InChIKey is FRFHCZGZKKFMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O.2ClH/c1-9(17)7-15-5-6-16-8-10-11(13)3-2-4-12(10)14;;/h2-4,9,15-17H,5-8H2,1H3;2*1H.
What are the key properties of 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride?
1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride has a molecular weight of 333.66 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride is sourced from PubChem (CID 17294846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).