2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine

C13H19N3O2 — CID 79893242

IUPAC2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine
SMILESCCCC(COC)Nc1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3O2/c1-3-5-9(8-17-2)15-13-16-12-10(14)6-4-7-11(12)18-13/h4,6-7,9H,3,5,8,14H2,1-2H3,(H,15,16)
InChIKeyORIVNSNHCKDHHM-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.64
Rot. Bonds6

About 2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine

2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79893242) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine
PubChem CID79893242
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine
SMILESCCCC(COC)Nc1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3O2/c1-3-5-9(8-17-2)15-13-16-12-10(14)6-4-7-11(12)18-13/h4,6-7,9H,3,5,8,14H2,1-2H3,(H,15,16)
InChIKeyORIVNSNHCKDHHM-UHFFFAOYSA-N
XLogP2.64
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine
CID 79890155
2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine
CID 79893288
N-(1-methoxyhexan-2-yl)-1,3-benzoxazol-2-amine
CID 133311700
3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol
CID 114176695
2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine
CID 104758666
2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine
CID 82940553
2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine
CID 79881769
2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine
CID 79893276
2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine
CID 79892513
2-(2-methoxyethoxymethyl)-1,3-benzoxazol-4-amine
CID 79998169
2-N-(4-ethylcyclohexyl)-1,3-benzoxazole-2,4-diamine
CID 79892829
3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol
CID 79893465

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine (CID 79893242) is 2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine is CCCC(COC)Nc1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is ORIVNSNHCKDHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-5-9(8-17-2)15-13-16-12-10(14)6-4-7-11(12)18-13/h4,6-7,9H,3,5,8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine?
2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 249.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79893242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).