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

C14H18FNO — CID 112609711

IUPACN-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine
SMILESC#CCCOc1c(F)cccc1CNCCC
InChIInChI=1S/C14H18FNO/c1-3-5-10-17-14-12(11-16-9-4-2)7-6-8-13(14)15/h1,6-8,16H,4-5,9-11H2,2H3
InChIKeyPTWSWIZFJQKQDW-UHFFFAOYSA-N
MW235.30 g/mol
LogP2.73
Rot. Bonds7

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

N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine (PubChem CID 112609711) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine
PubChem CID112609711
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC NameN-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine
SMILESC#CCCOc1c(F)cccc1CNCCC
InChIInChI=1S/C14H18FNO/c1-3-5-10-17-14-12(11-16-9-4-2)7-6-8-13(14)15/h1,6-8,16H,4-5,9-11H2,2H3
InChIKeyPTWSWIZFJQKQDW-UHFFFAOYSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609722
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-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 115953412
5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115953409
N-[(3-fluoro-2-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 112610863
N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 112609714
1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine
CID 112615990
N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
CID 115953401
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
CID 112609440
N-carbamoyl-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
CID 115953491

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine (CID 112609711) is N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine is C#CCCOc1c(F)cccc1CNCCC.
What is the InChIKey of N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine?
The InChIKey is PTWSWIZFJQKQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-3-5-10-17-14-12(11-16-9-4-2)7-6-8-13(14)15/h1,6-8,16H,4-5,9-11H2,2H3.
What are the key properties of N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine?
N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine has a molecular weight of 235.30 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 112609711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).