1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine

C14H28N4O4 — CID 18954866

IUPAC1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine
SMILESCC(C)(CNC1CCC(NCC(C)(C)[N+](=O)[O-])CC1)[N+](=O)[O-]
InChIInChI=1S/C14H28N4O4/c1-13(2,17(19)20)9-15-11-5-7-12(8-6-11)16-10-14(3,4)18(21)22/h11-12,15-16H,5-10H2,1-4H3
InChIKeyIWBQWAKTMBEVFV-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.59
Rot. Bonds8

About 1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine

1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine (PubChem CID 18954866) has the molecular formula C14H28N4O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine
PubChem CID18954866
Molecular FormulaC14H28N4O4
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Name1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine
SMILESCC(C)(CNC1CCC(NCC(C)(C)[N+](=O)[O-])CC1)[N+](=O)[O-]
InChIInChI=1S/C14H28N4O4/c1-13(2,17(19)20)9-15-11-5-7-12(8-6-11)16-10-14(3,4)18(21)22/h11-12,15-16H,5-10H2,1-4H3
InChIKeyIWBQWAKTMBEVFV-UHFFFAOYSA-N
XLogP1.59
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine (CID 18954866) is 1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine is CC(C)(CNC1CCC(NCC(C)(C)[N+](=O)[O-])CC1)[N+](=O)[O-].
What is the InChIKey of 1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine?
The InChIKey is IWBQWAKTMBEVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O4/c1-13(2,17(19)20)9-15-11-5-7-12(8-6-11)16-10-14(3,4)18(21)22/h11-12,15-16H,5-10H2,1-4H3.
What are the key properties of 1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine?
1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine has a molecular weight of 316.40 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 18954866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).