(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C15H20ClNO2 — CID 116635898

IUPAC(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCCCCC2CO)c1
InChIInChI=1S/C15H20ClNO2/c1-11-7-12(9-13(16)8-11)15(19)17-6-4-2-3-5-14(17)10-18/h7-9,14,18H,2-6,10H2,1H3
InChIKeyLAYGXHLXIVGSCI-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.03
Rot. Bonds2

About (3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116635898) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116635898
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCCCCC2CO)c1
InChIInChI=1S/C15H20ClNO2/c1-11-7-12(9-13(16)8-11)15(19)17-6-4-2-3-5-14(17)10-18/h7-9,14,18H,2-6,10H2,1H3
InChIKeyLAYGXHLXIVGSCI-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 116639152
(3-chloro-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 71025506
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80997012
methyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80975441
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
(2,6-dichloro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955470
[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 116636276
3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzamide
CID 90757369

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116635898) is (3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is Cc1cc(Cl)cc(C(=O)N2CCCCCC2CO)c1.
What is the InChIKey of (3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is LAYGXHLXIVGSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11-7-12(9-13(16)8-11)15(19)17-6-4-2-3-5-14(17)10-18/h7-9,14,18H,2-6,10H2,1H3.
What are the key properties of (3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 281.78 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116635898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).