3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine

C14H23N3O3 — CID 104767259

IUPAC3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCC(C)(C)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-5-6-15-11-7-12(9-13(8-11)17(18)19)16-10-14(2,3)20-4/h7-9,15-16H,5-6,10H2,1-4H3
InChIKeyFALKQIVFLKRPJL-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.25
Rot. Bonds8

About 3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine

3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 104767259) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID104767259
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCC(C)(C)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-5-6-15-11-7-12(9-13(8-11)17(18)19)16-10-14(2,3)20-4/h7-9,15-16H,5-6,10H2,1-4H3
InChIKeyFALKQIVFLKRPJL-UHFFFAOYSA-N
XLogP3.25
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline
CID 106668987
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80816486
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
CID 106248625
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
CID 80788354
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80803479
3-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine (CID 104767259) is 3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cc(NCC(C)(C)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is FALKQIVFLKRPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-5-6-15-11-7-12(9-13(8-11)17(18)19)16-10-14(2,3)20-4/h7-9,15-16H,5-6,10H2,1-4H3.
What are the key properties of 3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 281.36 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 104767259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).