4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol

C12H17NO — CID 139542094

IUPAC4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol
SMILESC=C(C)[C@H](N)CC1=CC=C(O)CC=C1
InChIInChI=1S/C12H17NO/c1-9(2)12(13)8-10-4-3-5-11(14)7-6-10/h3-4,6-7,12,14H,1,5,8,13H2,2H3/t12-/m1/s1
InChIKeyHSWSVQXFESNYGI-GFCCVEGCSA-N
MW191.27 g/mol
LogP2.61
Rot. Bonds3

About 4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol

4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol (PubChem CID 139542094) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol.

Molecular Properties

Compound Name4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol
PubChem CID139542094
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol
SMILESC=C(C)[C@H](N)CC1=CC=C(O)CC=C1
InChIInChI=1S/C12H17NO/c1-9(2)12(13)8-10-4-3-5-11(14)7-6-10/h3-4,6-7,12,14H,1,5,8,13H2,2H3/t12-/m1/s1
InChIKeyHSWSVQXFESNYGI-GFCCVEGCSA-N
XLogP2.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol?
The IUPAC name of 4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol (CID 139542094) is 4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol.
What is the SMILES notation for 4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol?
The canonical SMILES for 4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol is C=C(C)[C@H](N)CC1=CC=C(O)CC=C1.
What is the InChIKey of 4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol?
The InChIKey is HSWSVQXFESNYGI-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17NO/c1-9(2)12(13)8-10-4-3-5-11(14)7-6-10/h3-4,6-7,12,14H,1,5,8,13H2,2H3/t12-/m1/s1.
What are the key properties of 4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol?
4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol has a molecular weight of 191.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-amino-3-methylbut-3-enyl]cyclohepta-1,3,5-trien-1-ol is sourced from PubChem (CID 139542094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).