4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine

C15H20N4O — CID 43518470

IUPAC4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
SMILESCC(Nc1ccc(N)c2nonc12)C1CC2CCC1C2
InChIInChI=1S/C15H20N4O/c1-8(11-7-9-2-3-10(11)6-9)17-13-5-4-12(16)14-15(13)19-20-18-14/h4-5,8-11,17H,2-3,6-7,16H2,1H3
InChIKeyNMMKZHMPDXKSSA-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.04
Rot. Bonds3

About 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine

4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 43518470) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID43518470
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
SMILESCC(Nc1ccc(N)c2nonc12)C1CC2CCC1C2
InChIInChI=1S/C15H20N4O/c1-8(11-7-9-2-3-10(11)6-9)17-13-5-4-12(16)14-15(13)19-20-18-14/h4-5,8-11,17H,2-3,6-7,16H2,1H3
InChIKeyNMMKZHMPDXKSSA-UHFFFAOYSA-N
XLogP3.04
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.04
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

4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 63689593
4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzene-1,4-diamine
CID 43115419
2-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-ethoxypyridine-2,5-diamine
CID 43261074
4-amino-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-methylbenzamide
CID 63356476
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoropyrimidin-2-amine
CID 112703061
4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromopyridine-3,4-diamine
CID 103517553
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide
CID 63518513
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide
CID 82804908
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-fluorobenzenesulfonamide
CID 60712895
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-fluoropyridin-2-amine
CID 61227813
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79513138
4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 80785782

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine (CID 43518470) is 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine is CC(Nc1ccc(N)c2nonc12)C1CC2CCC1C2.
What is the InChIKey of 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is NMMKZHMPDXKSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-8(11-7-9-2-3-10(11)6-9)17-13-5-4-12(16)14-15(13)19-20-18-14/h4-5,8-11,17H,2-3,6-7,16H2,1H3.
What are the key properties of 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine?
4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 272.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 43518470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).