2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine

C13H19ClFNO — CID 61170307

IUPAC2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
SMILESCCCCOCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C13H19ClFNO/c1-2-3-7-17-8-6-16-10-11-4-5-12(15)9-13(11)14/h4-5,9,16H,2-3,6-8,10H2,1H3
InChIKeyKKCQSJSPQABWGN-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.39
Rot. Bonds8

About 2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine

2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine (PubChem CID 61170307) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
PubChem CID61170307
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
SMILESCCCCOCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C13H19ClFNO/c1-2-3-7-17-8-6-16-10-11-4-5-12(15)9-13(11)14/h4-5,9,16H,2-3,6-8,10H2,1H3
InChIKeyKKCQSJSPQABWGN-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.39
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

2-[2-[(2-chloro-4-fluorophenyl)methylamino]ethoxy]ethanol
CID 60689345
N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081168
2-butoxy-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876306
N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
CID 103792840
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889
N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 102615423
3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 115695701
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66536488
N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
CID 106451724
N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine
CID 62572554
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580041

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine (CID 61170307) is 2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine is CCCCOCCNCc1ccc(F)cc1Cl.
What is the InChIKey of 2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine?
The InChIKey is KKCQSJSPQABWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-2-3-7-17-8-6-16-10-11-4-5-12(15)9-13(11)14/h4-5,9,16H,2-3,6-8,10H2,1H3.
What are the key properties of 2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine?
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine has a molecular weight of 259.75 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 61170307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).