N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine

C9H12N2O — CID 131131589

IUPACN-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine
SMILESC#CCNC(C)c1cc(C)on1
InChIInChI=1S/C9H12N2O/c1-4-5-10-8(3)9-6-7(2)12-11-9/h1,6,8,10H,5H2,2-3H3
InChIKeyFEMNSZQBCPRPJS-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.27
Rot. Bonds3

About N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine

N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine (PubChem CID 131131589) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine
PubChem CID131131589
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC NameN-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine
SMILESC#CCNC(C)c1cc(C)on1
InChIInChI=1S/C9H12N2O/c1-4-5-10-8(3)9-6-7(2)12-11-9/h1,6,8,10H,5H2,2-3H3
InChIKeyFEMNSZQBCPRPJS-UHFFFAOYSA-N
XLogP1.27
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.27
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-cyclohexyl-5-propyl-3-isoxazolecarboxamide
CID 5307570
(S)-3-Methyl-5-(pyrrolidin-2-yl)isoxazole
CID 10057702
(R)-3-Methyl-5-(pyrrolidin-2-yl)isoxazole
CID 10130056
(2S)-2-[3-Ethylisoxazol-5-yl]pyrrolidine
CID 10261449
(R)-3-Ethyl-5-(pyrrolidin-2-yl)isoxazole
CID 10352051
(3-Ethyl-1,2-oxazol-5-yl)methanamine
CID 6483891
3-Methyl-5-(pyrrolidin-2-yl)-1,2-oxazole
CID 15186065
5-Methyl-3-(pyrrolidin-2-yl)-1,2-oxazole
CID 25220780
N-Methyl-3-(1-methylethyl)-5-isoxazolemethanamine
CID 25220772
N-cyclopentyl-5-propyl-1,2-oxazole-3-carboxamide
CID 5307778
5-methyl-3-[(2R)-1-methylpyrrolidin-2-yl]-1,2-oxazole
CID 44358909
Isoxazole, 5-methyl-3-(piperidinomethyl)-, hydrochloride
CID 13673

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine (CID 131131589) is N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine is C#CCNC(C)c1cc(C)on1.
What is the InChIKey of N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine?
The InChIKey is FEMNSZQBCPRPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-4-5-10-8(3)9-6-7(2)12-11-9/h1,6,8,10H,5H2,2-3H3.
What are the key properties of N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine?
N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine has a molecular weight of 164.21 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 131131589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).