N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine

C8H17N3O — CID 70457851

IUPACN'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine
SMILESCC1ON(C)C=C1CNCCN
InChIInChI=1S/C8H17N3O/c1-7-8(5-10-4-3-9)6-11(2)12-7/h6-7,10H,3-5,9H2,1-2H3
InChIKeyBJLIGPQEAHFXIM-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.32
Rot. Bonds4

About N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine

N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine (PubChem CID 70457851) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine
PubChem CID70457851
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC NameN'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine
SMILESCC1ON(C)C=C1CNCCN
InChIInChI=1S/C8H17N3O/c1-7-8(5-10-4-3-9)6-11(2)12-7/h6-7,10H,3-5,9H2,1-2H3
InChIKeyBJLIGPQEAHFXIM-UHFFFAOYSA-N
XLogP-0.32
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine (CID 70457851) is N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine is CC1ON(C)C=C1CNCCN.
What is the InChIKey of N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine?
The InChIKey is BJLIGPQEAHFXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-7-8(5-10-4-3-9)6-11(2)12-7/h6-7,10H,3-5,9H2,1-2H3.
What are the key properties of N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine?
N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine has a molecular weight of 171.24 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,5-dimethyl-5H-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 70457851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).