N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine

C12H18ClFN2O — CID 82727158

IUPACN-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCOc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H18ClFN2O/c1-16(2)7-5-15-6-8-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,5-8H2,1-2H3
InChIKeyLOJUSHUKKRNNLZ-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.01
Rot. Bonds7

About N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine

N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 82727158) has the molecular formula C12H18ClFN2O and a molecular weight of 260.74 g/mol. Its IUPAC name is N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID82727158
Molecular FormulaC12H18ClFN2O
Molecular Weight260.74 g/mol
Exact Mass260.11
IUPAC NameN-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCOc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H18ClFN2O/c1-16(2)7-5-15-6-8-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,5-8H2,1-2H3
InChIKeyLOJUSHUKKRNNLZ-UHFFFAOYSA-N
XLogP2.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-chloro-3-fluorophenoxy)ethyl]butan-1-amine
CID 82727610
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine
CID 82727666
N-[2-(4-chloro-3-fluorophenoxy)ethyl]prop-2-yn-1-amine
CID 82727082
N-[2-(4-methoxyphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 60686611
N',N'-dimethyl-N-[2-(4-propoxyphenoxy)ethyl]ethane-1,2-diamine
CID 60686693
N-[2-(3,5-dimethoxyphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 62598284
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
N',N'-dimethyl-N-[2-(4-phenylphenoxy)ethyl]ethane-1,2-diamine
CID 2966313
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylaniline
CID 82726941
N-[3-(4-chloro-3-fluorophenoxy)propyl]cyclopentanamine
CID 82727453
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine
CID 55092971

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine (CID 82727158) is N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCCOc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is LOJUSHUKKRNNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O/c1-16(2)7-5-15-6-8-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,5-8H2,1-2H3.
What are the key properties of N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine?
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 260.74 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 82727158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).