N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine

C13H20ClFN2 — CID 82994703

IUPACN-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(NCCCN(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H20ClFN2/c1-10(16-7-4-8-17(2)3)11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyHBKNDPXYPXCPSL-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.08
Rot. Bonds6

About N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine

N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 82994703) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID82994703
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(NCCCN(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H20ClFN2/c1-10(16-7-4-8-17(2)3)11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyHBKNDPXYPXCPSL-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.08
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

5-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 103914694
N-[1-(4-chloro-3-fluorophenyl)ethyl]decan-1-amine
CID 83059630
N-[1-(3,4-difluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103716762
N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine
CID 115901843
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine
CID 82994195
N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 43764699
(E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine
CID 115890259
1-N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 82993925
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-N,N-dimethylacetamide
CID 83069532
1-(4-chloro-3-fluorophenyl)-N-[2-(dimethylamino)ethyl]ethane-1,2-diamine
CID 65384161
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride
CID 19429517
N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine
CID 103993772

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine (CID 82994703) is N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine is CC(NCCCN(C)C)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is HBKNDPXYPXCPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-10(16-7-4-8-17(2)3)11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,4,7-8H2,1-3H3.
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 258.77 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 82994703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).