N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine

C14H20N4O3 — CID 79884404

IUPACN',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C14H20N4O3/c1-3-17(4-2)9-5-8-15-14-16-12-10-11(18(19)20)6-7-13(12)21-14/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,16)
InChIKeyUWPHZUWOXYFZEB-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.88
Rot. Bonds8

About N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine

N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine (PubChem CID 79884404) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
PubChem CID79884404
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC NameN',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C14H20N4O3/c1-3-17(4-2)9-5-8-15-14-16-12-10-11(18(19)20)6-7-13(12)21-14/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,16)
InChIKeyUWPHZUWOXYFZEB-UHFFFAOYSA-N
XLogP2.88
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.88
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'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106418783
N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79881702
5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 106403985
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725928
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine (CID 79884404) is N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine is CCN(CC)CCCNc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The InChIKey is UWPHZUWOXYFZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-3-17(4-2)9-5-8-15-14-16-12-10-11(18(19)20)6-7-13(12)21-14/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,16).
What are the key properties of N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine has a molecular weight of 292.34 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 79884404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).