(2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol

C18H28N2O2 — CID 70177904

IUPAC(2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol
SMILESCCC(C)C[C@@H](N)C(O)c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C18H28N2O2/c1-6-11(2)9-13(19)16(21)17-20-14-10-12(18(3,4)5)7-8-15(14)22-17/h7-8,10-11,13,16,21H,6,9,19H2,1-5H3/t11?,13-,16?/m1/s1
InChIKeyYMTHEVOUNYORFC-RYCVTPFZSA-N
MW304.43 g/mol
LogP3.92
Rot. Bonds5

About (2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol

(2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol (PubChem CID 70177904) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol
PubChem CID70177904
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol
SMILESCCC(C)C[C@@H](N)C(O)c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C18H28N2O2/c1-6-11(2)9-13(19)16(21)17-20-14-10-12(18(3,4)5)7-8-15(14)22-17/h7-8,10-11,13,16,21H,6,9,19H2,1-5H3/t11?,13-,16?/m1/s1
InChIKeyYMTHEVOUNYORFC-RYCVTPFZSA-N
XLogP3.92
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(5-tert-butyl-1,3-benzoxazol-2-yl)propan-1-ol
CID 61229902
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
2-(5-tert-butyl-1,3-benzoxazol-2-yl)-N-ethylpropan-1-amine
CID 62852805
3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 103500341
5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole
CID 43554618
3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 81072191
5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 122642760
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-ol
CID 59918149
benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 22961342
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]propan-2-amine
CID 54924309

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol?
The IUPAC name of (2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol (CID 70177904) is (2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol.
What is the SMILES notation for (2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol?
The canonical SMILES for (2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol is CCC(C)C[C@@H](N)C(O)c1nc2cc(C(C)(C)C)ccc2o1.
What is the InChIKey of (2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol?
The InChIKey is YMTHEVOUNYORFC-RYCVTPFZSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-6-11(2)9-13(19)16(21)17-20-14-10-12(18(3,4)5)7-8-15(14)22-17/h7-8,10-11,13,16,21H,6,9,19H2,1-5H3/t11?,13-,16?/m1/s1.
What are the key properties of (2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol?
(2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol has a molecular weight of 304.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol is sourced from PubChem (CID 70177904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).