(4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone

C15H20ClNO2 — CID 65282816

IUPAC(4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(Cl)cc2O)CC1
InChIInChI=1S/C15H20ClNO2/c1-15(2)6-3-8-17(9-7-15)14(19)12-5-4-11(16)10-13(12)18/h4-5,10,18H,3,6-9H2,1-2H3
InChIKeyHMOPTJPBNVJEGZ-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.70
Rot. Bonds1

About (4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone

(4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 65282816) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID65282816
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(Cl)cc2O)CC1
InChIInChI=1S/C15H20ClNO2/c1-15(2)6-3-8-17(9-7-15)14(19)12-5-4-11(16)10-13(12)18/h4-5,10,18H,3,6-9H2,1-2H3
InChIKeyHMOPTJPBNVJEGZ-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107988289
(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107723207
(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871
(4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone
CID 56890134
(5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282955
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406432
1-(4-chloro-2-hydroxybenzoyl)piperidin-4-one
CID 24706727
(4-chloro-2-hydroxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61227227
(2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103892619
(4-chloro-2-hydroxyphenyl)-[4-(chloromethyl)piperidin-1-yl]methanone
CID 63398279
(4-chloro-2-hydroxyphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone
CID 77089574
(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107526516

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone (CID 65282816) is (4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2ccc(Cl)cc2O)CC1.
What is the InChIKey of (4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is HMOPTJPBNVJEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-15(2)6-3-8-17(9-7-15)14(19)12-5-4-11(16)10-13(12)18/h4-5,10,18H,3,6-9H2,1-2H3.
What are the key properties of (4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
(4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 281.78 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 65282816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).