N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine

C12H11N3O — CID 106399101

IUPACN-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine
SMILESC(#Cc1ccccc1)CNCc1ncon1
InChIInChI=1S/C12H11N3O/c1-2-5-11(6-3-1)7-4-8-13-9-12-14-10-16-15-12/h1-3,5-6,10,13H,8-9H2
InChIKeyNXSOQJDVEBQPPQ-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.21
Rot. Bonds3

About N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine

N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine (PubChem CID 106399101) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine
PubChem CID106399101
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC NameN-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine
SMILESC(#Cc1ccccc1)CNCc1ncon1
InChIInChI=1S/C12H11N3O/c1-2-5-11(6-3-1)7-4-8-13-9-12-14-10-16-15-12/h1-3,5-6,10,13H,8-9H2
InChIKeyNXSOQJDVEBQPPQ-UHFFFAOYSA-N
XLogP1.21
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,2,4-oxadiazol-3-ylmethyl)-1-(4-phenylphenyl)methanamine
CID 106392234
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylprop-2-yn-1-amine
CID 62340525
N-(1,2,4-oxadiazol-3-ylmethyl)-1-pyrimidin-2-ylmethanamine
CID 106398647
N-[(2-methylpyrimidin-4-yl)methyl]-3-phenylprop-2-yn-1-amine
CID 62339520
1-(2-bromophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106393956
N-[(2-fluorophenyl)methyl]-3-phenylprop-2-yn-1-amine
CID 62341214
1-(2-ethoxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106392785
3-phenyl-N-propylprop-2-yn-1-amine
CID 4717506
1-naphthalen-2-yl-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 114183090
N-benzyl-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396500
1-(5-methylthiophen-2-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106392584
N-[(2-methoxyphenyl)methyl]-3-phenylprop-2-yn-1-amine
CID 62340509

Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine (CID 106399101) is N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine is C(#Cc1ccccc1)CNCc1ncon1.
What is the InChIKey of N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine?
The InChIKey is NXSOQJDVEBQPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-2-5-11(6-3-1)7-4-8-13-9-12-14-10-16-15-12/h1-3,5-6,10,13H,8-9H2.
What are the key properties of N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine?
N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine has a molecular weight of 213.24 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-oxadiazol-3-ylmethyl)-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 106399101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).