3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine

C13H21N3O2 — CID 80835827

IUPAC3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCCCCCNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-3-4-5-6-7-15-12-8-11(14-2)9-13(10-12)16(17)18/h8-10,14-15H,3-7H2,1-2H3
InChIKeyLUPRVGHIKBLWBH-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.63
Rot. Bonds8

About 3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80835827) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80835827
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCCCCCNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-3-4-5-6-7-15-12-8-11(14-2)9-13(10-12)16(17)18/h8-10,14-15H,3-7H2,1-2H3
InChIKeyLUPRVGHIKBLWBH-UHFFFAOYSA-N
XLogP3.63
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
CID 107818914
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
6-[3-(ethylamino)-5-nitroanilino]hexan-1-ol
CID 107855192
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
CID 80784506
3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320

Frequently Asked Questions

What is the IUPAC name of 3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80835827) is 3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine is CCCCCCNc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is LUPRVGHIKBLWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-4-5-6-7-15-12-8-11(14-2)9-13(10-12)16(17)18/h8-10,14-15H,3-7H2,1-2H3.
What are the key properties of 3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 251.33 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80835827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).