N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine

C12H18ClFN2 — CID 17215446

IUPACN'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C12H18ClFN2/c1-2-15-7-4-8-16-9-10-11(13)5-3-6-12(10)14/h3,5-6,15-16H,2,4,7-9H2,1H3
InChIKeyTVYMTJJGHIHUJQ-UHFFFAOYSA-N
MW244.74 g/mol
LogP2.57
Rot. Bonds7

About N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine

N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine (PubChem CID 17215446) has the molecular formula C12H18ClFN2 and a molecular weight of 244.74 g/mol. Its IUPAC name is N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
PubChem CID17215446
Molecular FormulaC12H18ClFN2
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC NameN'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C12H18ClFN2/c1-2-15-7-4-8-16-9-10-11(13)5-3-6-12(10)14/h3,5-6,15-16H,2,4,7-9H2,1H3
InChIKeyTVYMTJJGHIHUJQ-UHFFFAOYSA-N
XLogP2.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-chloro-6-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 103611732
N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124984
N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294849
N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylbutan-1-amine
CID 82364520
N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720745
2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol
CID 103992408
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765
3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile
CID 28728531
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718315
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
2-[(2-chloro-6-fluorophenyl)methylamino]ethyl acetate
CID 82533014

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine (CID 17215446) is N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine is CCNCCCNCc1c(F)cccc1Cl.
What is the InChIKey of N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine?
The InChIKey is TVYMTJJGHIHUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2/c1-2-15-7-4-8-16-9-10-11(13)5-3-6-12(10)14/h3,5-6,15-16H,2,4,7-9H2,1H3.
What are the key properties of N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine?
N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine has a molecular weight of 244.74 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 17215446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).