1-methylimidazol-2-amine;N-methyloctan-1-amine;octane

C21H46N4 — CID 175344210

IUPAC1-methylimidazol-2-amine;N-methyloctan-1-amine;octane
SMILESCCCCCCCC.CCCCCCCCNC.Cn1ccnc1N
InChIInChI=1S/C9H21N.C8H18.C4H7N3/c1-3-4-5-6-7-8-9-10-2;1-3-5-7-8-6-4-2;1-7-3-2-6-4(7)5/h10H,3-9H2,1-2H3;3-8H2,1-2H3;2-3H,1H3,(H2,5,6)
InChIKeyJFWVJGUQMDVINX-UHFFFAOYSA-N
MW354.63 g/mol
LogP5.94
Rot. Bonds12

About 1-methylimidazol-2-amine;N-methyloctan-1-amine;octane

1-methylimidazol-2-amine;N-methyloctan-1-amine;octane (PubChem CID 175344210) has the molecular formula C21H46N4 and a molecular weight of 354.63 g/mol. Its IUPAC name is 1-methylimidazol-2-amine;N-methyloctan-1-amine;octane.

Molecular Properties

Compound Name1-methylimidazol-2-amine;N-methyloctan-1-amine;octane
PubChem CID175344210
Molecular FormulaC21H46N4
Molecular Weight354.63 g/mol
Exact Mass354.37
IUPAC Name1-methylimidazol-2-amine;N-methyloctan-1-amine;octane
SMILESCCCCCCCC.CCCCCCCCNC.Cn1ccnc1N
InChIInChI=1S/C9H21N.C8H18.C4H7N3/c1-3-4-5-6-7-8-9-10-2;1-3-5-7-8-6-4-2;1-7-3-2-6-4(7)5/h10H,3-9H2,1-2H3;3-8H2,1-2H3;2-3H,1H3,(H2,5,6)
InChIKeyJFWVJGUQMDVINX-UHFFFAOYSA-N
XLogP5.94
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.63
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylimidazol-2-amine;N-methyloctan-1-amine;octane?
The IUPAC name of 1-methylimidazol-2-amine;N-methyloctan-1-amine;octane (CID 175344210) is 1-methylimidazol-2-amine;N-methyloctan-1-amine;octane.
What is the SMILES notation for 1-methylimidazol-2-amine;N-methyloctan-1-amine;octane?
The canonical SMILES for 1-methylimidazol-2-amine;N-methyloctan-1-amine;octane is CCCCCCCC.CCCCCCCCNC.Cn1ccnc1N.
What is the InChIKey of 1-methylimidazol-2-amine;N-methyloctan-1-amine;octane?
The InChIKey is JFWVJGUQMDVINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N.C8H18.C4H7N3/c1-3-4-5-6-7-8-9-10-2;1-3-5-7-8-6-4-2;1-7-3-2-6-4(7)5/h10H,3-9H2,1-2H3;3-8H2,1-2H3;2-3H,1H3,(H2,5,6).
What are the key properties of 1-methylimidazol-2-amine;N-methyloctan-1-amine;octane?
1-methylimidazol-2-amine;N-methyloctan-1-amine;octane has a molecular weight of 354.63 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazol-2-amine;N-methyloctan-1-amine;octane is sourced from PubChem (CID 175344210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).