2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine

C12H17N3O — CID 79890155

IUPAC2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine
SMILESCCC(CC)Nc1nc2c(N)cccc2o1
InChIInChI=1S/C12H17N3O/c1-3-8(4-2)14-12-15-11-9(13)6-5-7-10(11)16-12/h5-8H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyQLGHPUZNTCBKFB-UHFFFAOYSA-N
MW219.29 g/mol
LogP3.01
Rot. Bonds4

About 2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine

2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine (PubChem CID 79890155) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine
PubChem CID79890155
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine
SMILESCCC(CC)Nc1nc2c(N)cccc2o1
InChIInChI=1S/C12H17N3O/c1-3-8(4-2)14-12-15-11-9(13)6-5-7-10(11)16-12/h5-8H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyQLGHPUZNTCBKFB-UHFFFAOYSA-N
XLogP3.01
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine (CID 79890155) is 2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine is CCC(CC)Nc1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine?
The InChIKey is QLGHPUZNTCBKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-8(4-2)14-12-15-11-9(13)6-5-7-10(11)16-12/h5-8H,3-4,13H2,1-2H3,(H,14,15).
What are the key properties of 2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine?
2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine has a molecular weight of 219.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79890155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).