2-(2-methylbutyl)-1,3-benzoxazol-6-amine

C12H16N2O — CID 112694836

IUPAC2-(2-methylbutyl)-1,3-benzoxazol-6-amine
SMILESCCC(C)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H16N2O/c1-3-8(2)6-12-14-10-5-4-9(13)7-11(10)15-12/h4-5,7-8H,3,6,13H2,1-2H3
InChIKeyVPGUQKSEPZBPIM-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.00
Rot. Bonds3

About 2-(2-methylbutyl)-1,3-benzoxazol-6-amine

2-(2-methylbutyl)-1,3-benzoxazol-6-amine (PubChem CID 112694836) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(2-methylbutyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(2-methylbutyl)-1,3-benzoxazol-6-amine
PubChem CID112694836
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-(2-methylbutyl)-1,3-benzoxazol-6-amine
SMILESCCC(C)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H16N2O/c1-3-8(2)6-12-14-10-5-4-9(13)7-11(10)15-12/h4-5,7-8H,3,6,13H2,1-2H3
InChIKeyVPGUQKSEPZBPIM-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995397
2-[[ethyl(2-methylpropyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79994769
3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 81434041
2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995091
5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine
CID 114874873
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427
2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine
CID 107753899
2-(butoxymethyl)-1,3-benzoxazol-6-amine
CID 79999890
2-(2-ethylhexoxymethyl)-1,3-benzoxazol-6-amine
CID 79998624
2-benzyl-1,3-benzoxazol-6-amine
CID 39112088
2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 79997780
2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-6-amine
CID 28932107

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(2-methylbutyl)-1,3-benzoxazol-6-amine (CID 112694836) is 2-(2-methylbutyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(2-methylbutyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(2-methylbutyl)-1,3-benzoxazol-6-amine is CCC(C)Cc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-(2-methylbutyl)-1,3-benzoxazol-6-amine?
The InChIKey is VPGUQKSEPZBPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-8(2)6-12-14-10-5-4-9(13)7-11(10)15-12/h4-5,7-8H,3,6,13H2,1-2H3.
What are the key properties of 2-(2-methylbutyl)-1,3-benzoxazol-6-amine?
2-(2-methylbutyl)-1,3-benzoxazol-6-amine has a molecular weight of 204.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 112694836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).