2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine

C12H16N2O — CID 82491901

IUPAC2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1ccc2ocnc2c1
InChIInChI=1S/C12H16N2O/c1-8(2)10(6-13)9-3-4-12-11(5-9)14-7-15-12/h3-5,7-8,10H,6,13H2,1-2H3
InChIKeyMDXNDWNNLVYJHK-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.53
Rot. Bonds3

About 2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine

2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine (PubChem CID 82491901) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine
PubChem CID82491901
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1ccc2ocnc2c1
InChIInChI=1S/C12H16N2O/c1-8(2)10(6-13)9-3-4-12-11(5-9)14-7-15-12/h3-5,7-8,10H,6,13H2,1-2H3
InChIKeyMDXNDWNNLVYJHK-UHFFFAOYSA-N
XLogP2.53
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881431
3-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493584
4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile
CID 171901140
6-propan-2-yl-1,3-benzoxazole
CID 21354846
(2R)-3-methyl-2-naphthalen-2-ylbutan-1-amine
CID 121454680
2-(1,3-benzoxazol-6-yloxy)propan-1-amine
CID 117098364
2-(2-chloro-3-methylquinolin-6-yl)-3-methylbutan-1-amine
CID 116997765
3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine
CID 83892035
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine
CID 116833862
2-N-(1,3-benzoxazol-6-yl)-2-N-methylpropane-1,2-diamine
CID 117039932

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine?
The IUPAC name of 2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine (CID 82491901) is 2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine?
The canonical SMILES for 2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine is CC(C)C(CN)c1ccc2ocnc2c1.
What is the InChIKey of 2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine?
The InChIKey is MDXNDWNNLVYJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8(2)10(6-13)9-3-4-12-11(5-9)14-7-15-12/h3-5,7-8,10H,6,13H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine?
2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine has a molecular weight of 204.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 82491901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).