(2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine

C22H28N2O2 — CID 177034327

IUPAC(2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine
SMILESCO.NC1=CCC=C(Oc2ccccc2)C=C1.NC1C=CC/C=C\C=C/1
InChIInChI=1S/C13H13NO.C8H11N.CH4O/c14-11-5-4-8-13(10-9-11)15-12-6-2-1-3-7-12;9-8-6-4-2-1-3-5-7-8;1-2/h1-3,5-10H,4,14H2;1-2,4-8H,3,9H2;2H,1H3/b;2-1-,6-4-,7-5?;
InChIKeyUYSPUGVHUSJXKW-XKPGEWSHSA-N
MW352.48 g/mol
LogP3.75
Rot. Bonds2

About (2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine

(2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine (PubChem CID 177034327) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name(2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine
PubChem CID177034327
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine
SMILESCO.NC1=CCC=C(Oc2ccccc2)C=C1.NC1C=CC/C=C\C=C/1
InChIInChI=1S/C13H13NO.C8H11N.CH4O/c14-11-5-4-8-13(10-9-11)15-12-6-2-1-3-7-12;9-8-6-4-2-1-3-5-7-8;1-2/h1-3,5-10H,4,14H2;1-2,4-8H,3,9H2;2H,1H3/b;2-1-,6-4-,7-5?;
InChIKeyUYSPUGVHUSJXKW-XKPGEWSHSA-N
XLogP3.75
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine with MolForge

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Related Compounds

cyclohexa-1,5-dien-1-yloxybenzene
CID 21475481
[4-(4-methylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]oxybenzene
CID 163764485
[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]oxybenzene
CID 130196435
N-cyclohexa-2,4-dien-1-yl-N-methylaniline
CID 15822281
4-phenoxycyclohepta-2,4-dien-1-imine
CID 123456097
ethane;3-phenoxybicyclo[4.1.0]hepta-2,4-diene
CID 143624707
5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine
CID 142352024
2-amino-1-cyclohexa-2,4-dien-1-yl-2-phenylethanol
CID 146244066
cyclopenta-1,3-diene;ethane;toluene
CID 90880714
ethane-1,2-diol;methanol;phenoxybenzene
CID 174609290
cyclohexa-2,4-dien-1-yloxy(phenoxy)methanol
CID 135271530
1-[4-(4-benzoylcyclohexa-1,5-dien-1-yl)oxyphenyl]-2-methylprop-2-en-1-one
CID 123619830

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine?
The IUPAC name of (2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine (CID 177034327) is (2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for (2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for (2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine is CO.NC1=CCC=C(Oc2ccccc2)C=C1.NC1C=CC/C=C\C=C/1.
What is the InChIKey of (2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine?
The InChIKey is UYSPUGVHUSJXKW-XKPGEWSHSA-N. The full InChI is InChI=1S/C13H13NO.C8H11N.CH4O/c14-11-5-4-8-13(10-9-11)15-12-6-2-1-3-7-12;9-8-6-4-2-1-3-5-7-8;1-2/h1-3,5-10H,4,14H2;1-2,4-8H,3,9H2;2H,1H3/b;2-1-,6-4-,7-5?;.
What are the key properties of (2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine?
(2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine has a molecular weight of 352.48 g/mol, XLogP of 3.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-cycloocta-2,4,7-trien-1-amine;methanol;5-phenoxycyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 177034327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).