2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol

C20H24ClNO — CID 4019753

IUPAC2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol
SMILESOC(c1ccc(Cl)cc1)C(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C20H24ClNO/c21-18-12-10-17(11-13-18)20(23)19(16-8-4-3-5-9-16)22-14-6-1-2-7-15-22/h3-5,8-13,19-20,23H,1-2,6-7,14-15H2
InChIKeyJFAWEJBCVBGKNT-UHFFFAOYSA-N
MW329.87 g/mol
LogP4.99
Rot. Bonds4

About 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol

2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol (PubChem CID 4019753) has the molecular formula C20H24ClNO and a molecular weight of 329.87 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol
PubChem CID4019753
Molecular FormulaC20H24ClNO
Molecular Weight329.87 g/mol
Exact Mass329.15
IUPAC Name2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol
SMILESOC(c1ccc(Cl)cc1)C(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C20H24ClNO/c21-18-12-10-17(11-13-18)20(23)19(16-8-4-3-5-9-16)22-14-6-1-2-7-15-22/h3-5,8-13,19-20,23H,1-2,6-7,14-15H2
InChIKeyJFAWEJBCVBGKNT-UHFFFAOYSA-N
XLogP4.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol?
The IUPAC name of 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol (CID 4019753) is 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol.
What is the SMILES notation for 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol?
The canonical SMILES for 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol is OC(c1ccc(Cl)cc1)C(c1ccccc1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol?
The InChIKey is JFAWEJBCVBGKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO/c21-18-12-10-17(11-13-18)20(23)19(16-8-4-3-5-9-16)22-14-6-1-2-7-15-22/h3-5,8-13,19-20,23H,1-2,6-7,14-15H2.
What are the key properties of 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol?
2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol has a molecular weight of 329.87 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol is sourced from PubChem (CID 4019753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).