N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine

C14H17FN2 — CID 54968872

IUPACN-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
SMILESCN(Cc1ccc(F)c(C#CCN)c1)C1CC1
InChIInChI=1S/C14H17FN2/c1-17(13-5-6-13)10-11-4-7-14(15)12(9-11)3-2-8-16/h4,7,9,13H,5-6,8,10,16H2,1H3
InChIKeyBRCQCQABWMDGQF-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.73
Rot. Bonds3

About N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine

N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine (PubChem CID 54968872) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
PubChem CID54968872
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
SMILESCN(Cc1ccc(F)c(C#CCN)c1)C1CC1
InChIInChI=1S/C14H17FN2/c1-17(13-5-6-13)10-11-4-7-14(15)12(9-11)3-2-8-16/h4,7,9,13H,5-6,8,10,16H2,1H3
InChIKeyBRCQCQABWMDGQF-UHFFFAOYSA-N
XLogP1.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine (CID 54968872) is N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine is CN(Cc1ccc(F)c(C#CCN)c1)C1CC1.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine?
The InChIKey is BRCQCQABWMDGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-17(13-5-6-13)10-11-4-7-14(15)12(9-11)3-2-8-16/h4,7,9,13H,5-6,8,10,16H2,1H3.
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine?
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine has a molecular weight of 232.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine is sourced from PubChem (CID 54968872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).