N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine

C14H14FN3O — CID 86860846

IUPACN-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine
SMILESC#CCN(Cc1ccc(F)cc1)Cc1nc(C)no1
InChIInChI=1S/C14H14FN3O/c1-3-8-18(10-14-16-11(2)17-19-14)9-12-4-6-13(15)7-5-12/h1,4-7H,8-10H2,2H3
InChIKeyYIYCDNMRPBXNFY-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.15
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine

N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine (PubChem CID 86860846) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine
PubChem CID86860846
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine
SMILESC#CCN(Cc1ccc(F)cc1)Cc1nc(C)no1
InChIInChI=1S/C14H14FN3O/c1-3-8-18(10-14-16-11(2)17-19-14)9-12-4-6-13(15)7-5-12/h1,4-7H,8-10H2,2H3
InChIKeyYIYCDNMRPBXNFY-UHFFFAOYSA-N
XLogP2.15
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 2231342
2-(Benzyl{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethanol
CID 16187225
(4-Fluorobenzyl)methyl{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
CID 16189803
(4-Fluorobenzyl)methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
CID 23723829
1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine
CID 4894507
N-isopropyl-2,2-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 1257973
1-Methyl-4-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
CID 2768449
5-[(2,6-Dimethylpiperidin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2943663
1-Benzyl-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 2960135
4-Methyl-1-(3-phenyl-[1,2,4]oxadiazol-5-ylmethyl)-piperidine
CID 6461235
1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine
CID 16187376
2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylethanamine
CID 16187822

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine (CID 86860846) is N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine is C#CCN(Cc1ccc(F)cc1)Cc1nc(C)no1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine?
The InChIKey is YIYCDNMRPBXNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c1-3-8-18(10-14-16-11(2)17-19-14)9-12-4-6-13(15)7-5-12/h1,4-7H,8-10H2,2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine?
N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine has a molecular weight of 259.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 86860846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).