1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine

C16H27N3O2 — CID 107818914

IUPAC1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCCCCCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H27N3O2/c1-13(2)8-6-4-5-7-9-18-15-10-14(17-3)11-16(12-15)19(20)21/h10-13,17-18H,4-9H2,1-3H3
InChIKeyHCGDGNYIHFXUBK-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.65
Rot. Bonds10

About 1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine

1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine (PubChem CID 107818914) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
PubChem CID107818914
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCCCCCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H27N3O2/c1-13(2)8-6-4-5-7-9-18-15-10-14(17-3)11-16(12-15)19(20)21/h10-13,17-18H,4-9H2,1-3H3
InChIKeyHCGDGNYIHFXUBK-UHFFFAOYSA-N
XLogP4.65
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.65
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-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
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-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
6-[3-(ethylamino)-5-nitroanilino]hexan-1-ol
CID 107855192
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
CID 80827179
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine (CID 107818914) is 1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine is CNc1cc(NCCCCCCC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is HCGDGNYIHFXUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-13(2)8-6-4-5-7-9-18-15-10-14(17-3)11-16(12-15)19(20)21/h10-13,17-18H,4-9H2,1-3H3.
What are the key properties of 1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 293.41 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 107818914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).