4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine

C12H16N2O — CID 117292848

IUPAC4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine
SMILESCc1noc2cc(CCCCN)ccc12
InChIInChI=1S/C12H16N2O/c1-9-11-6-5-10(4-2-3-7-13)8-12(11)15-14-9/h5-6,8H,2-4,7,13H2,1H3
InChIKeyAIOKKLGYLASJQN-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.42
Rot. Bonds4

About 4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine

4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine (PubChem CID 117292848) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine.

Molecular Properties

Compound Name4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine
PubChem CID117292848
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine
SMILESCc1noc2cc(CCCCN)ccc12
InChIInChI=1S/C12H16N2O/c1-9-11-6-5-10(4-2-3-7-13)8-12(11)15-14-9/h5-6,8H,2-4,7,13H2,1H3
InChIKeyAIOKKLGYLASJQN-UHFFFAOYSA-N
XLogP2.42
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butyl-1,2-benzoxazol-6-yl)ethanamine
CID 105472824
6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole
CID 117281046
5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
CID 96671897
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655
6-(18F)fluoro-3-methyl-1,2-benzoxazole
CID 129087270
(3-methyl-1,2-benzoxazol-5-yl)methanol
CID 84651532
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
[3-(3-methyl-1,2-benzoxazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117332233
5-ethyl-3-methyl-1,2-benzoxazole
CID 70293590
6-ethoxy-3-methyl-1,2-benzoxazole
CID 119094129
ethane;3-methyl-1,2-benzoxazole;propane
CID 143892351
5-dibenzofuran-2-ylpentan-1-amine
CID 65300721

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine?
The IUPAC name of 4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine (CID 117292848) is 4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine.
What is the SMILES notation for 4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine?
The canonical SMILES for 4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine is Cc1noc2cc(CCCCN)ccc12.
What is the InChIKey of 4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine?
The InChIKey is AIOKKLGYLASJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-11-6-5-10(4-2-3-7-13)8-12(11)15-14-9/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine?
4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine has a molecular weight of 204.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2-benzoxazol-6-yl)butan-1-amine is sourced from PubChem (CID 117292848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).