4-heptyl-3-iminocyclohexa-1,4-dien-1-amine

C13H22N2 — CID 138512040

IUPAC4-heptyl-3-iminocyclohexa-1,4-dien-1-amine
SMILES[H]/N=C1\C=C(N)CC=C1CCCCCCC
InChIInChI=1S/C13H22N2/c1-2-3-4-5-6-7-11-8-9-12(14)10-13(11)15/h8,10,15H,2-7,9,14H2,1H3/b15-13+
InChIKeyPQQTXZAXESUIGO-FYWRMAATSA-N
MW206.33 g/mol
LogP3.54
Rot. Bonds6

About 4-heptyl-3-iminocyclohexa-1,4-dien-1-amine

4-heptyl-3-iminocyclohexa-1,4-dien-1-amine (PubChem CID 138512040) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-heptyl-3-iminocyclohexa-1,4-dien-1-amine.

Molecular Properties

Compound Name4-heptyl-3-iminocyclohexa-1,4-dien-1-amine
PubChem CID138512040
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name4-heptyl-3-iminocyclohexa-1,4-dien-1-amine
SMILES[H]/N=C1\C=C(N)CC=C1CCCCCCC
InChIInChI=1S/C13H22N2/c1-2-3-4-5-6-7-11-8-9-12(14)10-13(11)15/h8,10,15H,2-7,9,14H2,1H3/b15-13+
InChIKeyPQQTXZAXESUIGO-FYWRMAATSA-N
XLogP3.54
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-heptyl-3-iminocyclohexa-1,4-dien-1-amine?
The IUPAC name of 4-heptyl-3-iminocyclohexa-1,4-dien-1-amine (CID 138512040) is 4-heptyl-3-iminocyclohexa-1,4-dien-1-amine.
What is the SMILES notation for 4-heptyl-3-iminocyclohexa-1,4-dien-1-amine?
The canonical SMILES for 4-heptyl-3-iminocyclohexa-1,4-dien-1-amine is [H]/N=C1\C=C(N)CC=C1CCCCCCC.
What is the InChIKey of 4-heptyl-3-iminocyclohexa-1,4-dien-1-amine?
The InChIKey is PQQTXZAXESUIGO-FYWRMAATSA-N. The full InChI is InChI=1S/C13H22N2/c1-2-3-4-5-6-7-11-8-9-12(14)10-13(11)15/h8,10,15H,2-7,9,14H2,1H3/b15-13+.
What are the key properties of 4-heptyl-3-iminocyclohexa-1,4-dien-1-amine?
4-heptyl-3-iminocyclohexa-1,4-dien-1-amine has a molecular weight of 206.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-3-iminocyclohexa-1,4-dien-1-amine is sourced from PubChem (CID 138512040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).