N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

C17H26FN3 — CID 79697332

IUPACN'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)Cc1cc(F)cc(C#CCN)c1
InChIInChI=1S/C17H26FN3/c1-4-8-21(10-9-20(2)3)14-16-11-15(6-5-7-19)12-17(18)13-16/h11-13H,4,7-10,14,19H2,1-3H3
InChIKeyQUTCDYVEDQOGHW-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.91
Rot. Bonds7

About N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (PubChem CID 79697332) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
PubChem CID79697332
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC NameN'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)Cc1cc(F)cc(C#CCN)c1
InChIInChI=1S/C17H26FN3/c1-4-8-21(10-9-20(2)3)14-16-11-15(6-5-7-19)12-17(18)13-16/h11-13H,4,7-10,14,19H2,1-3H3
InChIKeyQUTCDYVEDQOGHW-UHFFFAOYSA-N
XLogP1.91
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (CID 79697332) is N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is CCCN(CCN(C)C)Cc1cc(F)cc(C#CCN)c1.
What is the InChIKey of N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The InChIKey is QUTCDYVEDQOGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3/c1-4-8-21(10-9-20(2)3)14-16-11-15(6-5-7-19)12-17(18)13-16/h11-13H,4,7-10,14,19H2,1-3H3.
What are the key properties of N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine has a molecular weight of 291.41 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 79697332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).