4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine

C10H18N4O2 — CID 154003436

IUPAC4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine
SMILESCNCCNC1(C)CC=C(N)C=C1[N+](=O)[O-]
InChIInChI=1S/C10H18N4O2/c1-10(13-6-5-12-2)4-3-8(11)7-9(10)14(15)16/h3,7,12-13H,4-6,11H2,1-2H3
InChIKeyURQJRFQOBFLIHO-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.04
Rot. Bonds5

About 4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine

4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine (PubChem CID 154003436) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine
PubChem CID154003436
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine
SMILESCNCCNC1(C)CC=C(N)C=C1[N+](=O)[O-]
InChIInChI=1S/C10H18N4O2/c1-10(13-6-5-12-2)4-3-8(11)7-9(10)14(15)16/h3,7,12-13H,4-6,11H2,1-2H3
InChIKeyURQJRFQOBFLIHO-UHFFFAOYSA-N
XLogP-0.04
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine (CID 154003436) is 4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine is CNCCNC1(C)CC=C(N)C=C1[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine?
The InChIKey is URQJRFQOBFLIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-10(13-6-5-12-2)4-3-8(11)7-9(10)14(15)16/h3,7,12-13H,4-6,11H2,1-2H3.
What are the key properties of 4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine?
4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine has a molecular weight of 226.28 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-N-[2-(methylamino)ethyl]-5-nitrocyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 154003436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).