2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine

C12H17N3O2 — CID 104758666

IUPAC2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine
SMILESCC(C)OCCNc1nc2c(N)cccc2o1
InChIInChI=1S/C12H17N3O2/c1-8(2)16-7-6-14-12-15-11-9(13)4-3-5-10(11)17-12/h3-5,8H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyWSSBAALTQFZJJI-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.25
Rot. Bonds5

About 2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine

2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 104758666) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine
PubChem CID104758666
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine
SMILESCC(C)OCCNc1nc2c(N)cccc2o1
InChIInChI=1S/C12H17N3O2/c1-8(2)16-7-6-14-12-15-11-9(13)4-3-5-10(11)17-12/h3-5,8H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyWSSBAALTQFZJJI-UHFFFAOYSA-N
XLogP2.25
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-1,3-benzoxazol-2-amine
CID 46387
2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
N-methyl-1,3-benzoxazol-2-amine
CID 590605
N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzoxazol-2-amine
CID 2003439
2-(1,3-benzoxazol-2-ylamino)-6-(methoxymethyl)pyrimidin-4(1H)-one
CID 135426496
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 2824070
N-[5-(2-methoxyethyl)-1,3,5-triazinan-2-ylidene]-1,3-benzoxazol-2-amine
CID 1865829
N-tert-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 929489
Akos bbs-00005559
CID 942671
3-[(1,3-benzoxazol-2-ylamino)methyl]-5-ethyl-6-methyl-1H-pyridin-2-one
CID 454825
1,3-Benzoxazol-4-amine
CID 1482202
2-Benzoxazolamine, N-2-propyn-1-yl-
CID 10583319

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine (CID 104758666) is 2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine is CC(C)OCCNc1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is WSSBAALTQFZJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(2)16-7-6-14-12-15-11-9(13)4-3-5-10(11)17-12/h3-5,8H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine?
2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 235.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 104758666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).