N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine

C14H22FNO — CID 112609722

IUPACN-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine
SMILESCCCCOc1c(F)cccc1CNCCC
InChIInChI=1S/C14H22FNO/c1-3-5-10-17-14-12(11-16-9-4-2)7-6-8-13(14)15/h6-8,16H,3-5,9-11H2,1-2H3
InChIKeyPGIHPHRSWTVGSX-UHFFFAOYSA-N
MW239.33 g/mol
LogP3.50
Rot. Bonds8

About N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine

N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine (PubChem CID 112609722) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine
PubChem CID112609722
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC NameN-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine
SMILESCCCCOc1c(F)cccc1CNCCC
InChIInChI=1S/C14H22FNO/c1-3-5-10-17-14-12(11-16-9-4-2)7-6-8-13(14)15/h6-8,16H,3-5,9-11H2,1-2H3
InChIKeyPGIHPHRSWTVGSX-UHFFFAOYSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 53.50
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

N-[(3-fluoro-2-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 112610863
N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 115953412
N-[(2-but-3-enoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609732
N-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 115953414
N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609711
5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115953409
N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 112609714
N-[(2-butoxy-3-fluorophenyl)methyl]cyclopropanamine
CID 112609819
N-[[3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 112609648
N-[[2-(2-butoxyethoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 115955145
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine
CID 115954986

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine (CID 112609722) is N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine is CCCCOc1c(F)cccc1CNCCC.
What is the InChIKey of N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine?
The InChIKey is PGIHPHRSWTVGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO/c1-3-5-10-17-14-12(11-16-9-4-2)7-6-8-13(14)15/h6-8,16H,3-5,9-11H2,1-2H3.
What are the key properties of N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine?
N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine has a molecular weight of 239.33 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 112609722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).