1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol

C13H20N4O2 — CID 107150973

IUPAC1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1ccc(N)c2nonc12
InChIInChI=1S/C13H20N4O2/c1-13(2,3)6-8(18)7-15-10-5-4-9(14)11-12(10)17-19-16-11/h4-5,8,15,18H,6-7,14H2,1-3H3
InChIKeyHRNXJRMZYKRDBV-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.01
Rot. Bonds4

About 1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol

1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol (PubChem CID 107150973) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol
PubChem CID107150973
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1ccc(N)c2nonc12
InChIInChI=1S/C13H20N4O2/c1-13(2,3)6-8(18)7-15-10-5-4-9(14)11-12(10)17-19-16-11/h4-5,8,15,18H,6-7,14H2,1-3H3
InChIKeyHRNXJRMZYKRDBV-UHFFFAOYSA-N
XLogP2.01
TPSA97.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol
CID 114093028
1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-2-methylpropan-2-ol
CID 65103255
4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518467
1-[(5-aminoisoquinolin-8-yl)amino]-4,4-dimethylpentan-2-ol
CID 107150993
1-(2-amino-5-fluoroanilino)-4,4-dimethylpentan-2-ol
CID 107150865
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide
CID 115356002
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea
CID 83116182
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide
CID 107150923
4-amino-3-[(2-hydroxy-4,4-dimethylpentyl)amino]-N-methylbenzamide
CID 107150888
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-N-methylbenzamide
CID 107150898
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-N,N-dimethylbenzamide
CID 107151012
4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 106007188

Frequently Asked Questions

What is the IUPAC name of 1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol (CID 107150973) is 1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)CNc1ccc(N)c2nonc12.
What is the InChIKey of 1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol?
The InChIKey is HRNXJRMZYKRDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-13(2,3)6-8(18)7-15-10-5-4-9(14)11-12(10)17-19-16-11/h4-5,8,15,18H,6-7,14H2,1-3H3.
What are the key properties of 1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol?
1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol has a molecular weight of 264.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 107150973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).