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

C14H21ClNO+ — CID 1396641

IUPAC1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium
SMILESCCOc1ccc(Cl)cc1C[NH+]1CCCCC1
InChIInChI=1S/C14H20ClNO/c1-2-17-14-7-6-13(15)10-12(14)11-16-8-4-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3/p+1
InChIKeyKYOSLKSRHLEPAC-UHFFFAOYSA-O
MW254.78 g/mol
LogP2.31
Rot. Bonds4

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

1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium (PubChem CID 1396641) has the molecular formula C14H21ClNO+ and a molecular weight of 254.78 g/mol. Its IUPAC name is 1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium
PubChem CID1396641
Molecular FormulaC14H21ClNO+
Molecular Weight254.78 g/mol
Exact Mass254.13
IUPAC Name1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium
SMILESCCOc1ccc(Cl)cc1C[NH+]1CCCCC1
InChIInChI=1S/C14H20ClNO/c1-2-17-14-7-6-13(15)10-12(14)11-16-8-4-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3/p+1
InChIKeyKYOSLKSRHLEPAC-UHFFFAOYSA-O
XLogP2.31
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
CID 3949230
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CID 7446885
4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride
CID 44655465
4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109467659
2-(5-chloro-2-ethoxyphenyl)-N-methylethanamine
CID 82550128
3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol
CID 83933217
3-(5-chloro-2-ethoxyphenyl)propanoyl chloride
CID 82041837
5-chloro-2-ethoxybenzenethiol
CID 91656523
1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium
CID 7201411
1-[4-ethoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethanone
CID 2450170
N-(5-chloro-2-ethoxyphenyl)cycloheptanamine
CID 55191401

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium?
The IUPAC name of 1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium (CID 1396641) is 1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium.
What is the SMILES notation for 1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium?
The canonical SMILES for 1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium is CCOc1ccc(Cl)cc1C[NH+]1CCCCC1.
What is the InChIKey of 1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium?
The InChIKey is KYOSLKSRHLEPAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20ClNO/c1-2-17-14-7-6-13(15)10-12(14)11-16-8-4-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3/p+1.
What are the key properties of 1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium?
1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium has a molecular weight of 254.78 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium is sourced from PubChem (CID 1396641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).