[4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine

C13H20FNO — CID 64764838

IUPAC[4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine
SMILESCC(C)CCOCc1cc(F)ccc1CN
InChIInChI=1S/C13H20FNO/c1-10(2)5-6-16-9-12-7-13(14)4-3-11(12)8-15/h3-4,7,10H,5-6,8-9,15H2,1-2H3
InChIKeyRPVYOXGZLCOWMB-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.85
Rot. Bonds6

About [4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine

[4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine (PubChem CID 64764838) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is [4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine
PubChem CID64764838
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name[4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine
SMILESCC(C)CCOCc1cc(F)ccc1CN
InChIInChI=1S/C13H20FNO/c1-10(2)5-6-16-9-12-7-13(14)4-3-11(12)8-15/h3-4,7,10H,5-6,8-9,15H2,1-2H3
InChIKeyRPVYOXGZLCOWMB-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.85
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

3-[5-fluoro-2-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
CID 54970107
[2-(2,2-difluoroethoxymethyl)-4-fluorophenyl]methanamine
CID 82003824
[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876
[5-fluoro-2-(hexoxymethyl)phenyl]methanamine
CID 63289474
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N-(3-methylbutyl)cyclopropanamine
CID 79000673
1-fluoro-2-(3-methylbutoxymethyl)benzene
CID 91704397
[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]methanamine
CID 102980854
[5-fluoro-2-(methoxymethyl)phenyl]methanamine
CID 63289386
1-methoxy-2-(3-methylbutoxymethyl)benzene
CID 91710990
[4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine
CID 64764702
2-fluoro-3-(3-methylbutoxymethyl)aniline
CID 107347874
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1-methoxy-N-methylpropan-2-amine
CID 64769908

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine?
The IUPAC name of [4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine (CID 64764838) is [4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine.
What is the SMILES notation for [4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine?
The canonical SMILES for [4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine is CC(C)CCOCc1cc(F)ccc1CN.
What is the InChIKey of [4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine?
The InChIKey is RPVYOXGZLCOWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-10(2)5-6-16-9-12-7-13(14)4-3-11(12)8-15/h3-4,7,10H,5-6,8-9,15H2,1-2H3.
What are the key properties of [4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine?
[4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine has a molecular weight of 225.31 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine is sourced from PubChem (CID 64764838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).