3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine

C14H19FN2 — CID 54969274

IUPAC3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
SMILESCCCN(C)Cc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C14H19FN2/c1-3-9-17(2)11-12-6-7-14(15)13(10-12)5-4-8-16/h6-7,10H,3,8-9,11,16H2,1-2H3
InChIKeyPMSLOBXPBDHQGV-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.98
Rot. Bonds4

About 3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine

3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine (PubChem CID 54969274) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
PubChem CID54969274
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
SMILESCCCN(C)Cc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C14H19FN2/c1-3-9-17(2)11-12-6-7-14(15)13(10-12)5-4-8-16/h6-7,10H,3,8-9,11,16H2,1-2H3
InChIKeyPMSLOBXPBDHQGV-UHFFFAOYSA-N
XLogP1.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile
CID 54968865
5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol
CID 107203671
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968872
3-[2-fluoro-5-(2-propoxyethoxymethyl)phenyl]prop-2-yn-1-amine
CID 63684755
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methyloxolan-3-amine
CID 82747867
3-[2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63009869
3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63211061
N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009502
N-methyl-N-[[4-[[methyl(propyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 138737865
N-[[4-(aminomethyl)phenyl]methyl]-N-methylpropan-1-amine
CID 43270951
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methylpropan-1-amine
CID 43270934
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine (CID 54969274) is 3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine is CCCN(C)Cc1ccc(F)c(C#CCN)c1.
What is the InChIKey of 3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is PMSLOBXPBDHQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-3-9-17(2)11-12-6-7-14(15)13(10-12)5-4-8-16/h6-7,10H,3,8-9,11,16H2,1-2H3.
What are the key properties of 3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine?
3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 234.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54969274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).