N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine

C14H22FNO2 — CID 112700153

IUPACN-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine
SMILESCOCCCCNC(C)c1c(F)cccc1OC
InChIInChI=1S/C14H22FNO2/c1-11(16-9-4-5-10-17-2)14-12(15)7-6-8-13(14)18-3/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyIBPLJFGGQPTHJH-UHFFFAOYSA-N
MW255.33 g/mol
LogP2.91
Rot. Bonds8

About N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine

N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine (PubChem CID 112700153) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine.

Molecular Properties

Compound NameN-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine
PubChem CID112700153
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC NameN-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine
SMILESCOCCCCNC(C)c1c(F)cccc1OC
InChIInChI=1S/C14H22FNO2/c1-11(16-9-4-5-10-17-2)14-12(15)7-6-8-13(14)18-3/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyIBPLJFGGQPTHJH-UHFFFAOYSA-N
XLogP2.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile
CID 75443103
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 113350949
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylpropan-1-amine
CID 115704747
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-methoxy-2-methylpropan-1-amine
CID 112700304
N-[1-(2,6-difluorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43206853
1-(2-fluoro-6-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 112700351
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methoxypropan-2-amine
CID 112695750
1-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-4-methoxy-2-methylbutan-2-ol
CID 103784211
N-(2-cyclobutylethyl)-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115893437
N-ethyl-1-[2-fluoro-6-(2-methoxyphenoxy)phenyl]ethanamine
CID 43285597
N-benzyl-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115655768
1-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 112700389

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine?
The IUPAC name of N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine (CID 112700153) is N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine.
What is the SMILES notation for N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine?
The canonical SMILES for N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine is COCCCCNC(C)c1c(F)cccc1OC.
What is the InChIKey of N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine?
The InChIKey is IBPLJFGGQPTHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-11(16-9-4-5-10-17-2)14-12(15)7-6-8-13(14)18-3/h6-8,11,16H,4-5,9-10H2,1-3H3.
What are the key properties of N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine?
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine has a molecular weight of 255.33 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine is sourced from PubChem (CID 112700153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).