4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline

C18H25N — CID 21323266

IUPAC4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESC=CCN1CCC2(c3ccccc3)CCCCC2C1
InChIInChI=1S/C18H25N/c1-2-13-19-14-12-18(16-8-4-3-5-9-16)11-7-6-10-17(18)15-19/h2-5,8-9,17H,1,6-7,10-15H2
InChIKeyUFSSFDMMBYBXFS-UHFFFAOYSA-N
MW255.41 g/mol
LogP4.01
Rot. Bonds3

About 4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline

4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 21323266) has the molecular formula C18H25N and a molecular weight of 255.41 g/mol. Its IUPAC name is 4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
PubChem CID21323266
Molecular FormulaC18H25N
Molecular Weight255.41 g/mol
Exact Mass255.20
IUPAC Name4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESC=CCN1CCC2(c3ccccc3)CCCCC2C1
InChIInChI=1S/C18H25N/c1-2-13-19-14-12-18(16-8-4-3-5-9-16)11-7-6-10-17(18)15-19/h2-5,8-9,17H,1,6-7,10-15H2
InChIKeyUFSSFDMMBYBXFS-UHFFFAOYSA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807523
4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 21323276
(4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824819
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 611743
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine
CID 21330535
(4aR,7aR)-2-methyl-4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 12884448
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
CID 56998996
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
(3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole
CID 71371725

Frequently Asked Questions

What is the IUPAC name of 4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of 4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (CID 21323266) is 4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for 4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for 4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is C=CCN1CCC2(c3ccccc3)CCCCC2C1.
What is the InChIKey of 4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is UFSSFDMMBYBXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N/c1-2-13-19-14-12-18(16-8-4-3-5-9-16)11-7-6-10-17(18)15-19/h2-5,8-9,17H,1,6-7,10-15H2.
What are the key properties of 4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 255.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 21323266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).