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

C14H23N3O3 — CID 80816486

IUPAC3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCC(C)COC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-4-5-15-12-6-13(8-14(7-12)17(18)19)16-9-11(2)10-20-3/h6-8,11,15-16H,4-5,9-10H2,1-3H3
InChIKeyDGLYDSGMAMIKBS-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.11
Rot. Bonds9

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

3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80816486) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80816486
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCC(C)COC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-4-5-15-12-6-13(8-14(7-12)17(18)19)16-9-11(2)10-20-3/h6-8,11,15-16H,4-5,9-10H2,1-3H3
InChIKeyDGLYDSGMAMIKBS-UHFFFAOYSA-N
XLogP3.11
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.11
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

1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
CID 106248625
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 104767259
1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649258
N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline
CID 62588847
4-N-(3-methoxy-2-methylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80816301
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
3-methyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80848348
3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine (CID 80816486) is 3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cc(NCC(C)COC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is DGLYDSGMAMIKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-5-15-12-6-13(8-14(7-12)17(18)19)16-9-11(2)10-20-3/h6-8,11,15-16H,4-5,9-10H2,1-3H3.
What are the key properties of 3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 281.36 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80816486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).