3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol

C17H17Cl2NO — CID 25100423

IUPAC3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol
SMILESNCCC(O)c1cccc(/C=C/c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H17Cl2NO/c18-15-5-2-6-16(19)14(15)8-7-12-3-1-4-13(11-12)17(21)9-10-20/h1-8,11,17,21H,9-10,20H2/b8-7+
InChIKeyJNCYMQSTWYVZCF-BQYQJAHWSA-N
MW322.24 g/mol
LogP4.55
Rot. Bonds5

About 3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol

3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol (PubChem CID 25100423) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is 3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol
PubChem CID25100423
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC Name3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol
SMILESNCCC(O)c1cccc(/C=C/c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H17Cl2NO/c18-15-5-2-6-16(19)14(15)8-7-12-3-1-4-13(11-12)17(21)9-10-20/h1-8,11,17,21H,9-10,20H2/b8-7+
InChIKeyJNCYMQSTWYVZCF-BQYQJAHWSA-N
XLogP4.55
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol (CID 25100423) is 3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol is NCCC(O)c1cccc(/C=C/c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol?
The InChIKey is JNCYMQSTWYVZCF-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c18-15-5-2-6-16(19)14(15)8-7-12-3-1-4-13(11-12)17(21)9-10-20/h1-8,11,17,21H,9-10,20H2/b8-7+.
What are the key properties of 3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol?
3-amino-1-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol has a molecular weight of 322.24 g/mol, XLogP of 4.55, 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-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-ol is sourced from PubChem (CID 25100423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).