[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone

C18H20ClNO — CID 116639192

IUPAC[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCCCCC1CCl
InChIInChI=1S/C18H20ClNO/c19-13-15-9-2-1-5-12-20(15)18(21)17-11-6-8-14-7-3-4-10-16(14)17/h3-4,6-8,10-11,15H,1-2,5,9,12-13H2
InChIKeyZVVIVIRYVYSCDS-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.46
Rot. Bonds2

About [2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone

[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone (PubChem CID 116639192) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
PubChem CID116639192
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCCCCC1CCl
InChIInChI=1S/C18H20ClNO/c19-13-15-9-2-1-5-12-20(15)18(21)17-11-6-8-14-7-3-4-10-16(14)17/h3-4,6-8,10-11,15H,1-2,5,9,12-13H2
InChIKeyZVVIVIRYVYSCDS-UHFFFAOYSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone 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-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
CID 116639124
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
[2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639082
[(2R)-2-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
CID 13185578
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011
[2-(chloromethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63395526
[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone (CID 116639192) is [2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CCCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is ZVVIVIRYVYSCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c19-13-15-9-2-1-5-12-20(15)18(21)17-11-6-8-14-7-3-4-10-16(14)17/h3-4,6-8,10-11,15H,1-2,5,9,12-13H2.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone?
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 301.82 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 116639192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).