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

C11H16N4O — CID 43518467

IUPAC4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCC(C)CCNc1ccc(N)c2nonc12
InChIInChI=1S/C11H16N4O/c1-7(2)5-6-13-9-4-3-8(12)10-11(9)15-16-14-10/h3-4,7,13H,5-6,12H2,1-2H3
InChIKeyNPLOBSGZHMEDON-UHFFFAOYSA-N
MW220.28 g/mol
LogP2.26
Rot. Bonds4

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

4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 43518467) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID43518467
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCC(C)CCNc1ccc(N)c2nonc12
InChIInChI=1S/C11H16N4O/c1-7(2)5-6-13-9-4-3-8(12)10-11(9)15-16-14-10/h3-4,7,13H,5-6,12H2,1-2H3
InChIKeyNPLOBSGZHMEDON-UHFFFAOYSA-N
XLogP2.26
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 52.26
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

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
4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
CID 114515011
4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 106007188
1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107150973
3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol
CID 114093028
2,1,3-benzoxadiazole-4,7-diamine
CID 591590
4-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2,1,3-benzoxadiazole-4,7-diamine
CID 62040678
4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 54982283
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide
CID 115356002

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 43518467) is 4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine is CC(C)CCNc1ccc(N)c2nonc12.
What is the InChIKey of 4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is NPLOBSGZHMEDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-7(2)5-6-13-9-4-3-8(12)10-11(9)15-16-14-10/h3-4,7,13H,5-6,12H2,1-2H3.
What are the key properties of 4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 220.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 43518467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).