1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine

C14H18FN — CID 114977493

IUPAC1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1ccc(C)cc1F
InChIInChI=1S/C14H18FN/c1-4-6-14(16-9-5-2)12-8-7-11(3)10-13(12)15/h1,7-8,10,14,16H,5-6,9H2,2-3H3
InChIKeyROWVAHXOFLCYQK-UHFFFAOYSA-N
MW219.30 g/mol
LogP3.20
Rot. Bonds5

About 1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine

1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine (PubChem CID 114977493) has the molecular formula C14H18FN and a molecular weight of 219.30 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine
PubChem CID114977493
Molecular FormulaC14H18FN
Molecular Weight219.30 g/mol
Exact Mass219.14
IUPAC Name1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1ccc(C)cc1F
InChIInChI=1S/C14H18FN/c1-4-6-14(16-9-5-2)12-8-7-11(3)10-13(12)15/h1,7-8,10,14,16H,5-6,9H2,2-3H3
InChIKeyROWVAHXOFLCYQK-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
CID 114977787
1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine
CID 114977026
2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene
CID 83925728
N-ethyl-1-(2-fluoro-4-methylphenyl)pent-3-yn-1-amine
CID 115819786
N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine
CID 81304172
N-[1-(2-fluoro-4-methylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 105019318
1-(2,4-difluorophenyl)-N-propylethane-1,2-diamine
CID 62064444
1-[2-(difluoromethoxy)phenyl]-N-propylbut-3-yn-1-amine
CID 114977832
N-[1-(2,4-difluorophenyl)-2-methylsulfanylethyl]propan-1-amine
CID 62800720
1-(2,4-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 43496303
1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine
CID 116660920
1-(2-fluoro-5-methylphenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
CID 115346847

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine (CID 114977493) is 1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine is C#CCC(NCCC)c1ccc(C)cc1F.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine?
The InChIKey is ROWVAHXOFLCYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN/c1-4-6-14(16-9-5-2)12-8-7-11(3)10-13(12)15/h1,7-8,10,14,16H,5-6,9H2,2-3H3.
What are the key properties of 1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine?
1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine has a molecular weight of 219.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine is sourced from PubChem (CID 114977493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).