5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile

C13H15N3O — CID 166557740

IUPAC5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile
SMILESCNCc1cc(C#N)c2oc(C(C)C)nc2c1
InChIInChI=1S/C13H15N3O/c1-8(2)13-16-11-5-9(7-15-3)4-10(6-14)12(11)17-13/h4-5,8,15H,7H2,1-3H3
InChIKeyOWBMYLRHBHFLKW-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.54
Rot. Bonds3

About 5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile

5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile (PubChem CID 166557740) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile
PubChem CID166557740
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile
SMILESCNCc1cc(C#N)c2oc(C(C)C)nc2c1
InChIInChI=1S/C13H15N3O/c1-8(2)13-16-11-5-9(7-15-3)4-10(6-14)12(11)17-13/h4-5,8,15H,7H2,1-3H3
InChIKeyOWBMYLRHBHFLKW-UHFFFAOYSA-N
XLogP2.54
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)-N-methylmethanamine;cyclopentane
CID 166557075
(2R)-2-methoxy-N-[(7-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]propan-1-amine
CID 176752769
1-methoxy-2-methyl-N-[(7-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]propan-2-amine
CID 166557077
cis-(1S,2R)-2-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-5-yl)methylamino]cyclopentan-1-ol
CID 166557590
6,7-dimethyl-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 82230256
(7-cyclopropyl-2-propan-2-yl-1,3-benzoxazol-5-yl)methanamine
CID 166557495
5-methyl-2-propan-2-ylbenzo[g][1,3]benzoxazole
CID 144879686
5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole
CID 15662276
2-[[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclohexan-1-ol
CID 166557173
2-[[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
CID 166557585
7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole
CID 166557061
7-bromo-5-chloro-2-propan-2-yl-1,3-benzoxazole
CID 82095523

Frequently Asked Questions

What is the IUPAC name of 5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile (CID 166557740) is 5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile is CNCc1cc(C#N)c2oc(C(C)C)nc2c1.
What is the InChIKey of 5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile?
The InChIKey is OWBMYLRHBHFLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-8(2)13-16-11-5-9(7-15-3)4-10(6-14)12(11)17-13/h4-5,8,15H,7H2,1-3H3.
What are the key properties of 5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile?
5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylaminomethyl)-2-propan-2-yl-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 166557740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).