N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine

C14H18FNO — CID 107687869

IUPACN-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine
SMILESCC#CCOc1ccc(CNC(C)C)cc1F
InChIInChI=1S/C14H18FNO/c1-4-5-8-17-14-7-6-12(9-13(14)15)10-16-11(2)3/h6-7,9,11,16H,8,10H2,1-3H3
InChIKeyYMIAJFGWSVMJNC-UHFFFAOYSA-N
MW235.30 g/mol
LogP2.73
Rot. Bonds5

About N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine

N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine (PubChem CID 107687869) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine
PubChem CID107687869
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC NameN-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine
SMILESCC#CCOc1ccc(CNC(C)C)cc1F
InChIInChI=1S/C14H18FNO/c1-4-5-8-17-14-7-6-12(9-13(14)15)10-16-11(2)3/h6-7,9,11,16H,8,10H2,1-3H3
InChIKeyYMIAJFGWSVMJNC-UHFFFAOYSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine
CID 103615857
N-[(4-but-2-ynoxyphenyl)methyl]propan-2-amine
CID 62312497
N-[(3-but-2-ynoxy-4-nitrophenyl)methyl]propan-2-amine
CID 62309723
N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine
CID 62310320
3-[[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]methyl]phenol
CID 107687781
N-[(3-fluoro-4-phenoxyphenyl)methyl]propan-2-amine
CID 43283192
N-[[4-[(2-bromophenyl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687726
N-[(3-fluoro-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107891159
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687443
2-[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 107687871
N-[[3-fluoro-4-(4-iodophenoxy)phenyl]methyl]propan-2-amine
CID 43283656
2-[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]-N-propylacetamide
CID 107687590

Frequently Asked Questions

What is the IUPAC name of N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine?
The IUPAC name of N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine (CID 107687869) is N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine is CC#CCOc1ccc(CNC(C)C)cc1F.
What is the InChIKey of N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine?
The InChIKey is YMIAJFGWSVMJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-4-5-8-17-14-7-6-12(9-13(14)15)10-16-11(2)3/h6-7,9,11,16H,8,10H2,1-3H3.
What are the key properties of N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine?
N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine has a molecular weight of 235.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-but-2-ynoxy-3-fluorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 107687869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).