1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium

C13H19ClNO+ — CID 3949230

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
SMILESCOc1ccc(Cl)cc1C[NH+]1CCCCC1
InChIInChI=1S/C13H18ClNO/c1-16-13-6-5-12(14)9-11(13)10-15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3/p+1
InChIKeyYRGHGXTVFQVLJV-UHFFFAOYSA-O
MW240.75 g/mol
LogP1.92
Rot. Bonds3

About 1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium

1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium (PubChem CID 3949230) has the molecular formula C13H19ClNO+ and a molecular weight of 240.75 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
PubChem CID3949230
Molecular FormulaC13H19ClNO+
Molecular Weight240.75 g/mol
Exact Mass240.11
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
SMILESCOc1ccc(Cl)cc1C[NH+]1CCCCC1
InChIInChI=1S/C13H18ClNO/c1-16-13-6-5-12(14)9-11(13)10-15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3/p+1
InChIKeyYRGHGXTVFQVLJV-UHFFFAOYSA-O
XLogP1.92
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium
CID 1396641
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylidenehydrazine
CID 7250182
2-[(5-chloro-2-methoxyphenyl)methyl]guanidine
CID 82284451
1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8689650
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8795376
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
1-[(4-chlorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6941527
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
1-(aminomethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylcycloheptan-1-amine
CID 62007927
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78821316

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium (CID 3949230) is 1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium is COc1ccc(Cl)cc1C[NH+]1CCCCC1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium?
The InChIKey is YRGHGXTVFQVLJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18ClNO/c1-16-13-6-5-12(14)9-11(13)10-15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3/p+1.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium?
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium has a molecular weight of 240.75 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium is sourced from PubChem (CID 3949230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).