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

C13H18N4O — CID 43518623

IUPAC4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(NCC2CCCCC2)c2nonc12
InChIInChI=1S/C13H18N4O/c14-10-6-7-11(13-12(10)16-18-17-13)15-8-9-4-2-1-3-5-9/h6-7,9,15H,1-5,8,14H2
InChIKeyNVFAGXCRSPHWOQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.80
Rot. Bonds3

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

4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 43518623) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID43518623
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(NCC2CCCCC2)c2nonc12
InChIInChI=1S/C13H18N4O/c14-10-6-7-11(13-12(10)16-18-17-13)15-8-9-4-2-1-3-5-9/h6-7,9,15H,1-5,8,14H2
InChIKeyNVFAGXCRSPHWOQ-UHFFFAOYSA-N
XLogP2.80
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.80
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-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 106007188
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 80585168
4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 63689593
5-N-(cyclohexylmethyl)quinoline-5,8-diamine
CID 43449567
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
CID 114515011
1-[[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 65116944
1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-2-methylpropan-2-ol
CID 65103255
1-N-(cyclohexylmethyl)-4-fluorobenzene-1,2-diamine
CID 43371532
1-N-(cyclohexylmethyl)-4-iodobenzene-1,2-diamine
CID 66066462
4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518467

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 43518623) is 4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is Nc1ccc(NCC2CCCCC2)c2nonc12.
What is the InChIKey of 4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is NVFAGXCRSPHWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-10-6-7-11(13-12(10)16-18-17-13)15-8-9-4-2-1-3-5-9/h6-7,9,15H,1-5,8,14H2.
What are the key properties of 4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 246.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 43518623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).