1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine

C13H18N2O — CID 105472813

IUPAC1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine
SMILESCC(C)Cc1onc2cc(C(C)N)ccc12
InChIInChI=1S/C13H18N2O/c1-8(2)6-13-11-5-4-10(9(3)14)7-12(11)15-16-13/h4-5,7-9H,6,14H2,1-3H3
InChIKeyOFSXSKREOBJDEO-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.05
Rot. Bonds3

About 1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine

1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine (PubChem CID 105472813) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine
PubChem CID105472813
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine
SMILESCC(C)Cc1onc2cc(C(C)N)ccc12
InChIInChI=1S/C13H18N2O/c1-8(2)6-13-11-5-4-10(9(3)14)7-12(11)15-16-13/h4-5,7-9H,6,14H2,1-3H3
InChIKeyOFSXSKREOBJDEO-UHFFFAOYSA-N
XLogP3.05
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methyl-2,1-benzoxazol-5-yl)ethanamine
CID 105436496
1-(3-propan-2-yl-1,2-benzoxazol-6-yl)ethanamine
CID 105456484
(1R)-1-(2H-benzotriazol-5-yl)ethanamine
CID 66637123
1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]ethanamine
CID 114420316
1-(3-cyclobutyl-1,2-benzoxazol-6-yl)ethanamine
CID 105470013
4-(4-methylphenyl)-5-(2-methylpropyl)-1,2-oxazol-3-amine
CID 66199671
(1R)-1-[3-chloro-4-(1,2-oxazol-5-ylmethoxy)phenyl]ethanamine
CID 113389763
N-[(6-bromo-2,1-benzoxazol-3-yl)methyl]-N-methylhydroxylamine
CID 84805431
(1S)-1-(1-methylbenzimidazol-5-yl)ethanamine
CID 95992488
4-(4-chlorophenyl)-5-(2-methylpropyl)-1,2-oxazol-3-amine
CID 66198932
(3,4-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 116543886
4-(2,6-dichlorophenyl)-5-(2-methylpropyl)-1,2-oxazol-3-amine
CID 66206819

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine?
The IUPAC name of 1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine (CID 105472813) is 1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine.
What is the SMILES notation for 1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine?
The canonical SMILES for 1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine is CC(C)Cc1onc2cc(C(C)N)ccc12.
What is the InChIKey of 1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine?
The InChIKey is OFSXSKREOBJDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-8(2)6-13-11-5-4-10(9(3)14)7-12(11)15-16-13/h4-5,7-9H,6,14H2,1-3H3.
What are the key properties of 1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine?
1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine has a molecular weight of 218.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)-2,1-benzoxazol-6-yl]ethanamine is sourced from PubChem (CID 105472813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).