(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C14H18ClNO2 — CID 107406239

IUPAC(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClNO2/c1-14(18)7-4-9-16(10-8-14)13(17)11-5-2-3-6-12(11)15/h2-3,5-6,18H,4,7-10H2,1H3
InChIKeyUJLILNQXLLJSJF-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.72
Rot. Bonds1

About (2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107406239) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107406239
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClNO2/c1-14(18)7-4-9-16(10-8-14)13(17)11-5-2-3-6-12(11)15/h2-3,5-6,18H,4,7-10H2,1H3
InChIKeyUJLILNQXLLJSJF-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406728
(4-hydroxy-4-methylazepan-1-yl)-(2-methoxyphenyl)methanone
CID 107406615
(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 107407252
N-(2-chlorophenyl)-4-hydroxy-4-methylazepane-1-carboxamide
CID 107406894
(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871
(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107526516
(4-hydroxy-4-methylazepan-1-yl)-(1-methylindol-3-yl)methanone
CID 107406447
(3-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 112576079
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404892
(5-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096342
(4-chloro-3-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81232947
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406432

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107406239) is (2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of (2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is UJLILNQXLLJSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(18)7-4-9-16(10-8-14)13(17)11-5-2-3-6-12(11)15/h2-3,5-6,18H,4,7-10H2,1H3.
What are the key properties of (2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 267.76 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107406239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).