1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine

C13H17Cl2NO — CID 114846387

IUPAC1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine
SMILESCOC1CCN(c2ccc(Cl)cc2CCl)CC1
InChIInChI=1S/C13H17Cl2NO/c1-17-12-4-6-16(7-5-12)13-3-2-11(15)8-10(13)9-14/h2-3,8,12H,4-7,9H2,1H3
InChIKeyHFZYDAOIXVYOAJ-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.69
Rot. Bonds3

About 1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine

1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine (PubChem CID 114846387) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine.

Molecular Properties

Compound Name1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine
PubChem CID114846387
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine
SMILESCOC1CCN(c2ccc(Cl)cc2CCl)CC1
InChIInChI=1S/C13H17Cl2NO/c1-17-12-4-6-16(7-5-12)13-3-2-11(15)8-10(13)9-14/h2-3,8,12H,4-7,9H2,1H3
InChIKeyHFZYDAOIXVYOAJ-UHFFFAOYSA-N
XLogP3.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-(4-methoxypiperidin-1-yl)phenyl]propan-2-amine
CID 114860582
1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane
CID 114846684
[4-chloro-2-(4-methoxypiperidin-1-yl)phenyl]methanamine
CID 63082823
1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine
CID 114846443
N-[[5-chloro-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 103535772
N-[[4-chloro-2-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114848126
5-(chloromethyl)-4-(4-methoxypiperidin-1-yl)-2-methylpyridine
CID 81234681
1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine
CID 107085598
4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine
CID 114846712
4-[4-chloro-2-(chloromethyl)phenyl]-1,2,6-trimethylpiperazine
CID 114846844
1-(2-chloro-5-methylphenyl)-4-methoxypiperidine
CID 142618603
[5-chloro-2-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methanol
CID 102959940

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine?
The IUPAC name of 1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine (CID 114846387) is 1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine.
What is the SMILES notation for 1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine?
The canonical SMILES for 1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine is COC1CCN(c2ccc(Cl)cc2CCl)CC1.
What is the InChIKey of 1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine?
The InChIKey is HFZYDAOIXVYOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-17-12-4-6-16(7-5-12)13-3-2-11(15)8-10(13)9-14/h2-3,8,12H,4-7,9H2,1H3.
What are the key properties of 1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine?
1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine has a molecular weight of 274.19 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine is sourced from PubChem (CID 114846387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).