3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine

C16H25N3O2 — CID 80751437

IUPAC3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(N(CC)C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-17-14-11-8-12-15(16(14)19(20)21)18(4-2)13-9-6-5-7-10-13/h8,11-13,17H,3-7,9-10H2,1-2H3
InChIKeyFEECJUFNZMLGGF-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.19
Rot. Bonds6

About 3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine

3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine (PubChem CID 80751437) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
PubChem CID80751437
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(N(CC)C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-17-14-11-8-12-15(16(14)19(20)21)18(4-2)13-9-6-5-7-10-13/h8,11-13,17H,3-7,9-10H2,1-2H3
InChIKeyFEECJUFNZMLGGF-UHFFFAOYSA-N
XLogP4.19
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine (CID 80751437) is 3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine is CCNc1cccc(N(CC)C2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine?
The InChIKey is FEECJUFNZMLGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-17-14-11-8-12-15(16(14)19(20)21)18(4-2)13-9-6-5-7-10-13/h8,11-13,17H,3-7,9-10H2,1-2H3.
What are the key properties of 3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine?
3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine has a molecular weight of 291.39 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80751437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).