3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine

C14H19FN2 — CID 54968969

IUPAC3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
SMILESCC(C)N(C)Cc1ccc(C#CCN)cc1F
InChIInChI=1S/C14H19FN2/c1-11(2)17(3)10-13-7-6-12(5-4-8-16)9-14(13)15/h6-7,9,11H,8,10,16H2,1-3H3
InChIKeyPEYMGLJLKWNURC-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.98
Rot. Bonds3

About 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine

3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine (PubChem CID 54968969) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
PubChem CID54968969
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
SMILESCC(C)N(C)Cc1ccc(C#CCN)cc1F
InChIInChI=1S/C14H19FN2/c1-11(2)17(3)10-13-7-6-12(5-4-8-16)9-14(13)15/h6-7,9,11H,8,10,16H2,1-3H3
InChIKeyPEYMGLJLKWNURC-UHFFFAOYSA-N
XLogP1.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine (CID 54968969) is 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine is CC(C)N(C)Cc1ccc(C#CCN)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is PEYMGLJLKWNURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-11(2)17(3)10-13-7-6-12(5-4-8-16)9-14(13)15/h6-7,9,11H,8,10,16H2,1-3H3.
What are the key properties of 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine?
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 234.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54968969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).