[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine

C12H20N2O — CID 96685182

IUPAC[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine
SMILESCC(C)(C)[C@@H]1CCc2onc(CN)c2C1
InChIInChI=1S/C12H20N2O/c1-12(2,3)8-4-5-11-9(6-8)10(7-13)14-15-11/h8H,4-7,13H2,1-3H3/t8-/m1/s1
InChIKeyNHUBHKDDRLTEOI-MRVPVSSYSA-N
MW208.30 g/mol
LogP2.28
Rot. Bonds1

About [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine

[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine (PubChem CID 96685182) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine.

Molecular Properties

Compound Name[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine
PubChem CID96685182
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine
SMILESCC(C)(C)[C@@H]1CCc2onc(CN)c2C1
InChIInChI=1S/C12H20N2O/c1-12(2,3)8-4-5-11-9(6-8)10(7-13)14-15-11/h8H,4-7,13H2,1-3H3/t8-/m1/s1
InChIKeyNHUBHKDDRLTEOI-MRVPVSSYSA-N
XLogP2.28
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride
CID 165481106
(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
CID 95004178
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone
CID 17022431
5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran
CID 158199396
5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19582083
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19333346
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
CID 19294159
(5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51392091
(5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 92626538
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325550
(5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098588
5-tert-butyl-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 15988854

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine?
The IUPAC name of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine (CID 96685182) is [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine.
What is the SMILES notation for [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine?
The canonical SMILES for [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine is CC(C)(C)[C@@H]1CCc2onc(CN)c2C1.
What is the InChIKey of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine?
The InChIKey is NHUBHKDDRLTEOI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-12(2,3)8-4-5-11-9(6-8)10(7-13)14-15-11/h8H,4-7,13H2,1-3H3/t8-/m1/s1.
What are the key properties of [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine?
[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine has a molecular weight of 208.30 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine is sourced from PubChem (CID 96685182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).