[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone

C13H18ClNO2 — CID 116639120

IUPAC[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCCCCC1CCl
InChIInChI=1S/C13H18ClNO2/c1-10-12(6-8-17-10)13(16)15-7-4-2-3-5-11(15)9-14/h6,8,11H,2-5,7,9H2,1H3
InChIKeyHIGGKDJOZCCFJM-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.21
Rot. Bonds2

About [2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone

[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 116639120) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID116639120
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCCCCC1CCl
InChIInChI=1S/C13H18ClNO2/c1-10-12(6-8-17-10)13(16)15-7-4-2-3-5-11(15)9-14/h6,8,11H,2-5,7,9H2,1H3
InChIKeyHIGGKDJOZCCFJM-UHFFFAOYSA-N
XLogP3.21
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(hydroxymethyl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 43421327
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 63396449
[2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 63395106
(2-methylfuran-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95345998
N-[2-[(2R)-1-(2-methylfuran-3-carbonyl)piperidin-2-yl]ethyl]methanesulfonamide
CID 94031800
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
(2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 112748131
(2-chlorofuran-3-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 106685775
[2-(chloromethyl)azepan-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 116639025
[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
CID 116639124
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone (CID 116639120) is [2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CCCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is HIGGKDJOZCCFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10-12(6-8-17-10)13(16)15-7-4-2-3-5-11(15)9-14/h6,8,11H,2-5,7,9H2,1H3.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone?
[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 255.74 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 116639120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).