1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol

C16H24ClNO — CID 65282858

IUPAC1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol
SMILESCC(O)c1ccc(N2CCCC(C)(C)CC2)c(Cl)c1
InChIInChI=1S/C16H24ClNO/c1-12(19)13-5-6-15(14(17)11-13)18-9-4-7-16(2,3)8-10-18/h5-6,11-12,19H,4,7-10H2,1-3H3
InChIKeyYFHKCDIKUQJKKD-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.41
Rot. Bonds2

About 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol

1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol (PubChem CID 65282858) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol
PubChem CID65282858
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol
SMILESCC(O)c1ccc(N2CCCC(C)(C)CC2)c(Cl)c1
InChIInChI=1S/C16H24ClNO/c1-12(19)13-5-6-15(14(17)11-13)18-9-4-7-16(2,3)8-10-18/h5-6,11-12,19H,4,7-10H2,1-3H3
InChIKeyYFHKCDIKUQJKKD-UHFFFAOYSA-N
XLogP4.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol?
The IUPAC name of 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol (CID 65282858) is 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol.
What is the SMILES notation for 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol?
The canonical SMILES for 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol is CC(O)c1ccc(N2CCCC(C)(C)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol?
The InChIKey is YFHKCDIKUQJKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-12(19)13-5-6-15(14(17)11-13)18-9-4-7-16(2,3)8-10-18/h5-6,11-12,19H,4,7-10H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol?
1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol has a molecular weight of 281.83 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol is sourced from PubChem (CID 65282858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).