N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine

C13H27N3O2 — CID 19093119

IUPACN'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine
SMILESCCC(C)(CNCCNC1CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C13H27N3O2/c1-3-13(2,16(17)18)11-14-9-10-15-12-7-5-4-6-8-12/h12,14-15H,3-11H2,1-2H3
InChIKeyCENZMOQPSMFIHH-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.94
Rot. Bonds8

About N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine

N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine (PubChem CID 19093119) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine
PubChem CID19093119
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC NameN'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine
SMILESCCC(C)(CNCCNC1CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C13H27N3O2/c1-3-13(2,16(17)18)11-14-9-10-15-12-7-5-4-6-8-12/h12,14-15H,3-11H2,1-2H3
InChIKeyCENZMOQPSMFIHH-UHFFFAOYSA-N
XLogP1.94
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine?
The IUPAC name of N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine (CID 19093119) is N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine.
What is the SMILES notation for N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine?
The canonical SMILES for N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine is CCC(C)(CNCCNC1CCCCC1)[N+](=O)[O-].
What is the InChIKey of N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine?
The InChIKey is CENZMOQPSMFIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-3-13(2,16(17)18)11-14-9-10-15-12-7-5-4-6-8-12/h12,14-15H,3-11H2,1-2H3.
What are the key properties of N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine?
N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine has a molecular weight of 257.38 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N-(2-methyl-2-nitrobutyl)ethane-1,2-diamine is sourced from PubChem (CID 19093119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).