1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine

C14H20N4O3 — CID 79882021

IUPAC1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C14H20N4O3/c1-9(2)12(8-17(3)4)16-14-15-11-7-10(18(19)20)5-6-13(11)21-14/h5-7,9,12H,8H2,1-4H3,(H,15,16)
InChIKeyUOWGRFUPYXLSFA-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.73
Rot. Bonds6

About 1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine (PubChem CID 79882021) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
PubChem CID79882021
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C14H20N4O3/c1-9(2)12(8-17(3)4)16-14-15-11-7-10(18(19)20)5-6-13(11)21-14/h5-7,9,12H,8H2,1-4H3,(H,15,16)
InChIKeyUOWGRFUPYXLSFA-UHFFFAOYSA-N
XLogP2.73
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine (CID 79882021) is 1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine is CC(C)C(CN(C)C)Nc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine?
The InChIKey is UOWGRFUPYXLSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-9(2)12(8-17(3)4)16-14-15-11-7-10(18(19)20)5-6-13(11)21-14/h5-7,9,12H,8H2,1-4H3,(H,15,16).
What are the key properties of 1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine has a molecular weight of 292.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine is sourced from PubChem (CID 79882021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).