1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine

C13H21N3O2 — CID 80831311

IUPAC1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-10(2)5-4-6-15-12-7-11(14-3)8-13(9-12)16(17)18/h7-10,14-15H,4-6H2,1-3H3
InChIKeyUYHBFJSNPFUKFP-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.48
Rot. Bonds7

About 1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine

1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine (PubChem CID 80831311) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
PubChem CID80831311
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-10(2)5-4-6-15-12-7-11(14-3)8-13(9-12)16(17)18/h7-10,14-15H,4-6H2,1-3H3
InChIKeyUYHBFJSNPFUKFP-UHFFFAOYSA-N
XLogP3.48
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.48
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
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
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
1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
CID 80827179
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104592594

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine (CID 80831311) is 1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine is CNc1cc(NCCCC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is UYHBFJSNPFUKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10(2)5-4-6-15-12-7-11(14-3)8-13(9-12)16(17)18/h7-10,14-15H,4-6H2,1-3H3.
What are the key properties of 1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 251.33 g/mol, XLogP of 3.48, 7 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-(4-methylpentyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80831311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).