4-heptoxycyclohexa-1,3-dien-1-amine

C13H23NO — CID 155747290

IUPAC4-heptoxycyclohexa-1,3-dien-1-amine
SMILESCCCCCCCOC1=CC=C(N)CC1
InChIInChI=1S/C13H23NO/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7,9H,2-6,8,10-11,14H2,1H3
InChIKeyZAKMKWUKJJNHLX-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.49
Rot. Bonds7

About 4-heptoxycyclohexa-1,3-dien-1-amine

4-heptoxycyclohexa-1,3-dien-1-amine (PubChem CID 155747290) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 4-heptoxycyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-heptoxycyclohexa-1,3-dien-1-amine
PubChem CID155747290
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name4-heptoxycyclohexa-1,3-dien-1-amine
SMILESCCCCCCCOC1=CC=C(N)CC1
InChIInChI=1S/C13H23NO/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7,9H,2-6,8,10-11,14H2,1H3
InChIKeyZAKMKWUKJJNHLX-UHFFFAOYSA-N
XLogP3.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-heptoxycyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-heptoxycyclohexa-1,3-dien-1-amine (CID 155747290) is 4-heptoxycyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-heptoxycyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-heptoxycyclohexa-1,3-dien-1-amine is CCCCCCCOC1=CC=C(N)CC1.
What is the InChIKey of 4-heptoxycyclohexa-1,3-dien-1-amine?
The InChIKey is ZAKMKWUKJJNHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7,9H,2-6,8,10-11,14H2,1H3.
What are the key properties of 4-heptoxycyclohexa-1,3-dien-1-amine?
4-heptoxycyclohexa-1,3-dien-1-amine has a molecular weight of 209.33 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxycyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 155747290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).