2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol

C14H20N2O2 — CID 116960168

IUPAC2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol
SMILESCNC(c1ccc2ncoc2c1)C(CO)C(C)C
InChIInChI=1S/C14H20N2O2/c1-9(2)11(7-17)14(15-3)10-4-5-12-13(6-10)18-8-16-12/h4-6,8-9,11,14-15,17H,7H2,1-3H3
InChIKeyXJNOEYUNMRBHQF-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.35
Rot. Bonds5

About 2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol

2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol (PubChem CID 116960168) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol
PubChem CID116960168
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol
SMILESCNC(c1ccc2ncoc2c1)C(CO)C(C)C
InChIInChI=1S/C14H20N2O2/c1-9(2)11(7-17)14(15-3)10-4-5-12-13(6-10)18-8-16-12/h4-6,8-9,11,14-15,17H,7H2,1-3H3
InChIKeyXJNOEYUNMRBHQF-UHFFFAOYSA-N
XLogP2.35
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate
CID 116960423
1,3-benzoxazol-6-yl(methylamino)methanethiol
CID 116954549
6-propan-2-yl-1,3-benzoxazole
CID 21354846
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)propan-1-ol
CID 116907694
1-(1,3-benzoxazol-6-yl)-N'-methylpropane-1,3-diamine
CID 116932975
4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid
CID 116938203
1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol
CID 116830039
2-(1,3-benzoxazol-6-yl)propanenitrile
CID 21437237
1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
CID 116836015
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol?
The IUPAC name of 2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol (CID 116960168) is 2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol?
The canonical SMILES for 2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol is CNC(c1ccc2ncoc2c1)C(CO)C(C)C.
What is the InChIKey of 2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol?
The InChIKey is XJNOEYUNMRBHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(2)11(7-17)14(15-3)10-4-5-12-13(6-10)18-8-16-12/h4-6,8-9,11,14-15,17H,7H2,1-3H3.
What are the key properties of 2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol?
2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol has a molecular weight of 248.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol is sourced from PubChem (CID 116960168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).