N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride

C13H22Cl3FN2 — CID 17294849

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1c(F)cccc1Cl.Cl.Cl
InChIInChI=1S/C13H20ClFN2.2ClH/c1-3-17(4-2)9-8-16-10-11-12(14)6-5-7-13(11)15;;/h5-7,16H,3-4,8-10H2,1-2H3;2*1H
InChIKeyAWISBAZEVOILMS-UHFFFAOYSA-N
MW331.69 g/mol
LogP3.75
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride

N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (PubChem CID 17294849) has the molecular formula C13H22Cl3FN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
PubChem CID17294849
Molecular FormulaC13H22Cl3FN2
Molecular Weight331.69 g/mol
Exact Mass330.08
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1c(F)cccc1Cl.Cl.Cl
InChIInChI=1S/C13H20ClFN2.2ClH/c1-3-17(4-2)9-8-16-10-11-12(14)6-5-7-13(11)15;;/h5-7,16H,3-4,8-10H2,1-2H3;2*1H
InChIKeyAWISBAZEVOILMS-UHFFFAOYSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720745
N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 114559162
N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215446
N-[(2-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719878
1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294846
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103761972
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylethanamine
CID 63387036
3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile
CID 28728531
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718315
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580041

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (CID 17294849) is N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is CCN(CC)CCNCc1c(F)cccc1Cl.Cl.Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The InChIKey is AWISBAZEVOILMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2.2ClH/c1-3-17(4-2)9-8-16-10-11-12(14)6-5-7-13(11)15;;/h5-7,16H,3-4,8-10H2,1-2H3;2*1H.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride has a molecular weight of 331.69 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17294849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).