5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine

C12H17N3O — CID 115925058

IUPAC5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine
SMILESCC(C)(C)c1cc(NCc2cc[nH]c2)no1
InChIInChI=1S/C12H17N3O/c1-12(2,3)10-6-11(15-16-10)14-8-9-4-5-13-7-9/h4-7,13H,8H2,1-3H3,(H,14,15)
InChIKeyKQXCFZZTWIRJLA-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.91
Rot. Bonds3

About 5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine

5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine (PubChem CID 115925058) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine
PubChem CID115925058
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine
SMILESCC(C)(C)c1cc(NCc2cc[nH]c2)no1
InChIInChI=1S/C12H17N3O/c1-12(2,3)10-6-11(15-16-10)14-8-9-4-5-13-7-9/h4-7,13H,8H2,1-3H3,(H,14,15)
InChIKeyKQXCFZZTWIRJLA-UHFFFAOYSA-N
XLogP2.91
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-N-(1H-pyrrol-3-ylmethyl)pyridin-2-amine
CID 116519992
2-methyl-2-N-(1H-pyrrol-3-ylmethyl)propane-1,2-diamine
CID 115131923
2-bromo-2-methylpropane;N-(5-tert-butyl-1,2-oxazol-3-yl)formamide
CID 143651754
2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 114182062
2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine
CID 66407241
(5-tert-butyl-1,2-oxazol-3-yl)carbamic acid
CID 21098071
4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108812303
2-amino-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 83530042
2,6-dibromo-4-methyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409152
(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 6453261
4-methyl-N-(1H-pyrrol-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 66410286
1-(2,2-dimethylpropyl)-3-(1H-pyrrol-3-ylmethyl)urea
CID 110775133

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine?
The IUPAC name of 5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine (CID 115925058) is 5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine is CC(C)(C)c1cc(NCc2cc[nH]c2)no1.
What is the InChIKey of 5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine?
The InChIKey is KQXCFZZTWIRJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-12(2,3)10-6-11(15-16-10)14-8-9-4-5-13-7-9/h4-7,13H,8H2,1-3H3,(H,14,15).
What are the key properties of 5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine?
5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine has a molecular weight of 219.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(1H-pyrrol-3-ylmethyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 115925058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).