4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol

C16H19NO — CID 163630216

IUPAC4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol
SMILESC=CC(N)C1=CCC(C2=CC=C(O)CC=C2)=CC1
InChIInChI=1S/C16H19NO/c1-2-16(17)14-8-6-13(7-9-14)12-4-3-5-15(18)11-10-12/h2-4,6,9-11,16,18H,1,5,7-8,17H2
InChIKeyHVLIBTCPDQEGQC-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.47
Rot. Bonds3

About 4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol

4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol (PubChem CID 163630216) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol.

Molecular Properties

Compound Name4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol
PubChem CID163630216
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol
SMILESC=CC(N)C1=CCC(C2=CC=C(O)CC=C2)=CC1
InChIInChI=1S/C16H19NO/c1-2-16(17)14-8-6-13(7-9-14)12-4-3-5-15(18)11-10-12/h2-4,6,9-11,16,18H,1,5,7-8,17H2
InChIKeyHVLIBTCPDQEGQC-UHFFFAOYSA-N
XLogP3.47
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol with MolForge

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Related Compounds

(3Z,5Z)-4-(1-aminoethyl)hepta-3,5-dien-3-ol
CID 132197045
4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol
CID 139542094
(E)-3-amino-4-methyl-1-(6-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)hex-1-en-1-ol
CID 143361098
(4E)-6-amino-5-ethenyl-7-methylidenenona-1,4,8-trien-2-ol
CID 156125634

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol?
The IUPAC name of 4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol (CID 163630216) is 4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol.
What is the SMILES notation for 4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol?
The canonical SMILES for 4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol is C=CC(N)C1=CCC(C2=CC=C(O)CC=C2)=CC1.
What is the InChIKey of 4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol?
The InChIKey is HVLIBTCPDQEGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-2-16(17)14-8-6-13(7-9-14)12-4-3-5-15(18)11-10-12/h2-4,6,9-11,16,18H,1,5,7-8,17H2.
What are the key properties of 4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol?
4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol has a molecular weight of 241.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoprop-2-enyl)cyclohexa-1,4-dien-1-yl]cyclohepta-1,3,5-trien-1-ol is sourced from PubChem (CID 163630216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).