N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine

C13H18N4O3 — CID 79882882

IUPACN',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
SMILESCN(C)CCCCNc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H18N4O3/c1-16(2)8-4-3-7-14-13-15-11-9-10(17(18)19)5-6-12(11)20-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyDWXMCWTUNZASKU-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.49
Rot. Bonds7

About N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine

N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine (PubChem CID 79882882) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
PubChem CID79882882
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC NameN',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
SMILESCN(C)CCCCNc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H18N4O3/c1-16(2)8-4-3-7-14-13-15-11-9-10(17(18)19)5-6-12(11)20-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyDWXMCWTUNZASKU-UHFFFAOYSA-N
XLogP2.49
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.49
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'}

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Related Compounds

N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79884404
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106418783
1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
CID 79882021
N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79881702
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 106403985
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 60980989

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine?
The IUPAC name of N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine (CID 79882882) is N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine?
The canonical SMILES for N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine is CN(C)CCCCNc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine?
The InChIKey is DWXMCWTUNZASKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-16(2)8-4-3-7-14-13-15-11-9-10(17(18)19)5-6-12(11)20-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15).
What are the key properties of N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine?
N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine has a molecular weight of 278.31 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine is sourced from PubChem (CID 79882882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).