N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine

C15H19FN2S — CID 79706616

IUPACN-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine
SMILESCN(Cc1cc(F)cc(C#CCN)c1)C1CCSC1
InChIInChI=1S/C15H19FN2S/c1-18(15-4-6-19-11-15)10-13-7-12(3-2-5-17)8-14(16)9-13/h7-9,15H,4-6,10-11,17H2,1H3
InChIKeyNLLPWFMUTRULSV-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.07
Rot. Bonds3

About N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine

N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine (PubChem CID 79706616) has the molecular formula C15H19FN2S and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine
PubChem CID79706616
Molecular FormulaC15H19FN2S
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine
SMILESCN(Cc1cc(F)cc(C#CCN)c1)C1CCSC1
InChIInChI=1S/C15H19FN2S/c1-18(15-4-6-19-11-15)10-13-7-12(3-2-5-17)8-14(16)9-13/h7-9,15H,4-6,10-11,17H2,1H3
InChIKeyNLLPWFMUTRULSV-UHFFFAOYSA-N
XLogP2.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine
CID 79697063
[3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid
CID 79710646
1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 79706160
3-[3-fluoro-5-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79698357
N-[[4-(aminomethyl)phenyl]methyl]-N-methylthiolan-3-amine
CID 43296812
3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79705664
N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 79697332
2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile
CID 97093601
3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706050
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968872
2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide
CID 79697057
3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 79706285

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine (CID 79706616) is N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine is CN(Cc1cc(F)cc(C#CCN)c1)C1CCSC1.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine?
The InChIKey is NLLPWFMUTRULSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2S/c1-18(15-4-6-19-11-15)10-13-7-12(3-2-5-17)8-14(16)9-13/h7-9,15H,4-6,10-11,17H2,1H3.
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine?
N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine has a molecular weight of 278.40 g/mol, XLogP of 2.07, 3 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-methylthiolan-3-amine is sourced from PubChem (CID 79706616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).