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

C13H24N2O — CID 115723271

IUPACN-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cc(CC)no1
InChIInChI=1S/C13H24N2O/c1-4-6-7-8-11(3)14-10-13-9-12(5-2)15-16-13/h9,11,14H,4-8,10H2,1-3H3
InChIKeyLIEJBBFGQZPGNP-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.30
Rot. Bonds8

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

N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine (PubChem CID 115723271) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine
PubChem CID115723271
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC NameN-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cc(CC)no1
InChIInChI=1S/C13H24N2O/c1-4-6-7-8-11(3)14-10-13-9-12(5-2)15-16-13/h9,11,14H,4-8,10H2,1-3H3
InChIKeyLIEJBBFGQZPGNP-UHFFFAOYSA-N
XLogP3.30
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)isoxazole
CID 119380
Isoxazole, 3-methyl-5-((2R)-1-methyl-2-pyrrolidinyl)-
CID 9859069
3-ethyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole
CID 9989851
(S)-3-Methyl-5-(pyrrolidin-2-yl)isoxazole
CID 10057702
3-ethyl-5-[(2R)-1-methylpyrrolidin-2-yl]-1,2-oxazole
CID 10103768
(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-(Propan-2-yl)-1,2-oxazol-5-yl]methanamine
CID 6483898
ABT-418 hydrochloride
CID 10375597
3-Methyl-5-(pyrrolidin-2-yl)-1,2-oxazole
CID 15186065

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine (CID 115723271) is N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine is CCCCCC(C)NCc1cc(CC)no1.
What is the InChIKey of N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine?
The InChIKey is LIEJBBFGQZPGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-4-6-7-8-11(3)14-10-13-9-12(5-2)15-16-13/h9,11,14H,4-8,10H2,1-3H3.
What are the key properties of N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine?
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine has a molecular weight of 224.35 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1,2-oxazol-5-yl)methyl]heptan-2-amine is sourced from PubChem (CID 115723271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).