2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol

C14H17Cl2NO — CID 71541096

IUPAC2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol
SMILESOCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2NO/c15-13-5-4-11(9-14(13)16)12-3-1-2-6-17(10-12)7-8-18/h1-2,4-5,9,12,18H,3,6-8,10H2/t12-/m0/s1
InChIKeyODFLDWCDMOARBM-LBPRGKRZSA-N
MW286.20 g/mol
LogP3.33
Rot. Bonds3

About 2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol

2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol (PubChem CID 71541096) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol
PubChem CID71541096
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol
SMILESOCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2NO/c15-13-5-4-11(9-14(13)16)12-3-1-2-6-17(10-12)7-8-18/h1-2,4-5,9,12,18H,3,6-8,10H2/t12-/m0/s1
InChIKeyODFLDWCDMOARBM-LBPRGKRZSA-N
XLogP3.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol?
The IUPAC name of 2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol (CID 71541096) is 2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol is OCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol?
The InChIKey is ODFLDWCDMOARBM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c15-13-5-4-11(9-14(13)16)12-3-1-2-6-17(10-12)7-8-18/h1-2,4-5,9,12,18H,3,6-8,10H2/t12-/m0/s1.
What are the key properties of 2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol?
2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol has a molecular weight of 286.20 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol is sourced from PubChem (CID 71541096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).