5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole

C16H23NO — CID 144503892

IUPAC5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole
SMILESCCC(CCC(C)C)c1nc2cc(C)ccc2o1
InChIInChI=1S/C16H23NO/c1-5-13(8-6-11(2)3)16-17-14-10-12(4)7-9-15(14)18-16/h7,9-11,13H,5-6,8H2,1-4H3
InChIKeyNNHCWNJSCOPOQQ-UHFFFAOYSA-N
MW245.37 g/mol
LogP5.07
Rot. Bonds5

About 5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole

5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole (PubChem CID 144503892) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole
PubChem CID144503892
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole
SMILESCCC(CCC(C)C)c1nc2cc(C)ccc2o1
InChIInChI=1S/C16H23NO/c1-5-13(8-6-11(2)3)16-17-14-10-12(4)7-9-15(14)18-16/h7,9-11,13H,5-6,8H2,1-4H3
InChIKeyNNHCWNJSCOPOQQ-UHFFFAOYSA-N
XLogP5.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.37
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 60918146
2-methoxy-1-(5-methyl-1,3-benzoxazol-2-yl)ethanamine
CID 81085051
4-fluoro-2-(6-methylheptan-3-yl)-1,3-benzoxazole
CID 144503877
1-(5-methyl-1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 54936860
2-(5-chloro-1,3-benzoxazol-2-yl)butan-1-amine
CID 65221798
2-heptan-4-yl-1,3-benzoxazol-5-amine
CID 79022123
2-(5-methyl-1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 62882624
N-(5-methylhexan-2-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 43745091
2-[1-(dimethylamino)pentan-3-yl]-1,3-benzoxazole-5-carboxamide
CID 71094983
3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
CID 57017901
N-ethyl-5-methyl-1,3-benzoxazol-2-amine
CID 15684675
N-(3-methylbutyl)-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 43745087

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole?
The IUPAC name of 5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole (CID 144503892) is 5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole?
The canonical SMILES for 5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole is CCC(CCC(C)C)c1nc2cc(C)ccc2o1.
What is the InChIKey of 5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole?
The InChIKey is NNHCWNJSCOPOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-13(8-6-11(2)3)16-17-14-10-12(4)7-9-15(14)18-16/h7,9-11,13H,5-6,8H2,1-4H3.
What are the key properties of 5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole?
5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole has a molecular weight of 245.37 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(6-methylheptan-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 144503892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).