3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine

C15H23N3O2 — CID 80775484

IUPAC3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(N(C)C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-3-11-16-13-9-6-10-14(15(13)18(19)20)17(2)12-7-4-5-8-12/h6,9-10,12,16H,3-5,7-8,11H2,1-2H3
InChIKeyQLEUTOSGOIHUPA-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.80
Rot. Bonds6

About 3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine

3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80775484) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80775484
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(N(C)C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-3-11-16-13-9-6-10-14(15(13)18(19)20)17(2)12-7-4-5-8-12/h6,9-10,12,16H,3-5,7-8,11H2,1-2H3
InChIKeyQLEUTOSGOIHUPA-UHFFFAOYSA-N
XLogP3.80
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80762054
2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol
CID 102875643
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80788463
3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 115988758
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779
3-cyclohexylsulfanyl-2-nitro-N-propylaniline
CID 80885473
3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80821225
3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80751437
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80825696
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine (CID 80775484) is 3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cccc(N(C)C2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is QLEUTOSGOIHUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-11-16-13-9-6-10-14(15(13)18(19)20)17(2)12-7-4-5-8-12/h6,9-10,12,16H,3-5,7-8,11H2,1-2H3.
What are the key properties of 3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine?
3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 277.37 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80775484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).