3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol

C17H24INO — CID 90065027

IUPAC3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol
SMILESNCCC(O)c1cccc(/C=C/C2(I)CCCCC2)c1
InChIInChI=1S/C17H24INO/c18-17(9-2-1-3-10-17)11-7-14-5-4-6-15(13-14)16(20)8-12-19/h4-7,11,13,16,20H,1-3,8-10,12,19H2/b11-7+
InChIKeyWBXXHTQDJCAVRF-YRNVUSSQSA-N
MW385.29 g/mol
LogP4.22
Rot. Bonds5

About 3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol

3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol (PubChem CID 90065027) has the molecular formula C17H24INO and a molecular weight of 385.29 g/mol. Its IUPAC name is 3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol
PubChem CID90065027
Molecular FormulaC17H24INO
Molecular Weight385.29 g/mol
Exact Mass385.09
IUPAC Name3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol
SMILESNCCC(O)c1cccc(/C=C/C2(I)CCCCC2)c1
InChIInChI=1S/C17H24INO/c18-17(9-2-1-3-10-17)11-7-14-5-4-6-15(13-14)16(20)8-12-19/h4-7,11,13,16,20H,1-3,8-10,12,19H2/b11-7+
InChIKeyWBXXHTQDJCAVRF-YRNVUSSQSA-N
XLogP4.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol (CID 90065027) is 3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol is NCCC(O)c1cccc(/C=C/C2(I)CCCCC2)c1.
What is the InChIKey of 3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol?
The InChIKey is WBXXHTQDJCAVRF-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H24INO/c18-17(9-2-1-3-10-17)11-7-14-5-4-6-15(13-14)16(20)8-12-19/h4-7,11,13,16,20H,1-3,8-10,12,19H2/b11-7+.
What are the key properties of 3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol?
3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol has a molecular weight of 385.29 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[(E)-2-(1-iodocyclohexyl)ethenyl]phenyl]propan-1-ol is sourced from PubChem (CID 90065027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).