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

C14H20N4O — CID 106007188

IUPAC4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(NCCCC2CCCC2)c2nonc12
InChIInChI=1S/C14H20N4O/c15-11-7-8-12(14-13(11)17-19-18-14)16-9-3-6-10-4-1-2-5-10/h7-8,10,16H,1-6,9,15H2
InChIKeyXFCPZKAOKAHOFQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.19
Rot. Bonds5

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

4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 106007188) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID106007188
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(NCCCC2CCCC2)c2nonc12
InChIInChI=1S/C14H20N4O/c15-11-7-8-12(14-13(11)17-19-18-14)16-9-3-6-10-4-1-2-5-10/h7-8,10,16H,1-6,9,15H2
InChIKeyXFCPZKAOKAHOFQ-UHFFFAOYSA-N
XLogP3.19
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.19
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

4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518623
4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
CID 114515011
3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine
CID 106007211
4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518467
4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 80585168
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide
CID 43551602
1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-2-methylpropan-2-ol
CID 65103255
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea
CID 83116182
4-[2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethyl]phenol
CID 61237096
2-N-(3-cyclopentylpropyl)-6-[(2-methylpropan-2-yl)oxy]pyridine-2,5-diamine
CID 106007172
1-[[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 65116944
4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 63689593

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 106007188) is 4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine is Nc1ccc(NCCCC2CCCC2)c2nonc12.
What is the InChIKey of 4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is XFCPZKAOKAHOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c15-11-7-8-12(14-13(11)17-19-18-14)16-9-3-6-10-4-1-2-5-10/h7-8,10,16H,1-6,9,15H2.
What are the key properties of 4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 260.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 106007188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).