4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine

C12H16N4O — CID 43568877

IUPAC4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine
SMILESCC(C1CC1)N(C)c1ccc(N)c2nonc12
InChIInChI=1S/C12H16N4O/c1-7(8-3-4-8)16(2)10-6-5-9(13)11-12(10)15-17-14-11/h5-8H,3-4,13H2,1-2H3
InChIKeyDWOGUSSAOASSMM-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.04
Rot. Bonds3

About 4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine

4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 43568877) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID43568877
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine
SMILESCC(C1CC1)N(C)c1ccc(N)c2nonc12
InChIInChI=1S/C12H16N4O/c1-7(8-3-4-8)16(2)10-6-5-9(13)11-12(10)15-17-14-11/h5-8H,3-4,13H2,1-2H3
InChIKeyDWOGUSSAOASSMM-UHFFFAOYSA-N
XLogP2.04
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine (CID 43568877) is 4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine is CC(C1CC1)N(C)c1ccc(N)c2nonc12.
What is the InChIKey of 4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is DWOGUSSAOASSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-7(8-3-4-8)16(2)10-6-5-9(13)11-12(10)15-17-14-11/h5-8H,3-4,13H2,1-2H3.
What are the key properties of 4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 232.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-cyclopropylethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 43568877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).