3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol

C13H17N3O4 — CID 106148944

IUPAC3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
SMILESCC(C)(CCO)CNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H17N3O4/c1-13(2,6-7-17)8-14-12-15-11-9(16(18)19)4-3-5-10(11)20-12/h3-5,17H,6-8H2,1-2H3,(H,14,15)
InChIKeyGVIDKWCREQQELE-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.56
Rot. Bonds6

About 3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol

3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol (PubChem CID 106148944) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
PubChem CID106148944
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
SMILESCC(C)(CCO)CNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H17N3O4/c1-13(2,6-7-17)8-14-12-15-11-9(16(18)19)4-3-5-10(11)20-12/h3-5,17H,6-8H2,1-2H3,(H,14,15)
InChIKeyGVIDKWCREQQELE-UHFFFAOYSA-N
XLogP2.56
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 106248244
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 79880909
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 103353883
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157
N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884192
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 106403200

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
The IUPAC name of 3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol (CID 106148944) is 3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
The canonical SMILES for 3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol is CC(C)(CCO)CNc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of 3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
The InChIKey is GVIDKWCREQQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2,6-7-17)8-14-12-15-11-9(16(18)19)4-3-5-10(11)20-12/h3-5,17H,6-8H2,1-2H3,(H,14,15).
What are the key properties of 3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol has a molecular weight of 279.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol is sourced from PubChem (CID 106148944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).