N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine

C12H16N4O3 — CID 79881119

IUPACN',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H16N4O3/c1-15(2)7-3-6-13-12-14-10-5-4-9(16(17)18)8-11(10)19-12/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyMUAIVLBSRZQGEU-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.10
Rot. Bonds6

About N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine

N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine (PubChem CID 79881119) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
PubChem CID79881119
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC NameN',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H16N4O3/c1-15(2)7-3-6-13-12-14-10-5-4-9(16(17)18)8-11(10)19-12/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyMUAIVLBSRZQGEU-UHFFFAOYSA-N
XLogP2.10
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine (CID 79881119) is N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine is CN(C)CCCNc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The InChIKey is MUAIVLBSRZQGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-15(2)7-3-6-13-12-14-10-5-4-9(16(17)18)8-11(10)19-12/h4-5,8H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine has a molecular weight of 264.28 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 79881119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).