(3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium

C13H21ClN2+2 — CID 6943335

IUPAC(3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH2+]Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H19ClN2/c1-16-7-5-13(6-8-16)15-10-11-3-2-4-12(14)9-11/h2-4,9,13,15H,5-8,10H2,1H3/p+2
InChIKeyAJVIFRCZRIRWPP-UHFFFAOYSA-P
MW240.78 g/mol
LogP0.08
Rot. Bonds3

About (3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium

(3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 6943335) has the molecular formula C13H21ClN2+2 and a molecular weight of 240.78 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name(3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID6943335
Molecular FormulaC13H21ClN2+2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name(3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH2+]Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H19ClN2/c1-16-7-5-13(6-8-16)15-10-11-3-2-4-12(14)9-11/h2-4,9,13,15H,5-8,10H2,1H3/p+2
InChIKeyAJVIFRCZRIRWPP-UHFFFAOYSA-P
XLogP0.08
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 130877387
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2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
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[5-(3-chlorophenyl)furan-2-yl]methyl-cyclopentylazanium
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dichloro-bis[(3-chlorophenyl)methyl]stannane
CID 86156424
1-chloro-3-(2-chloro-2-cyclopropylethyl)benzene
CID 63016501
2-(3-chlorophenyl)ethyl-methylazanium
CID 42149679
[3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium
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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of (3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 6943335) is (3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for (3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for (3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium is C[NH+]1CCC([NH2+]Cc2cccc(Cl)c2)CC1.
What is the InChIKey of (3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is AJVIFRCZRIRWPP-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H19ClN2/c1-16-7-5-13(6-8-16)15-10-11-3-2-4-12(14)9-11/h2-4,9,13,15H,5-8,10H2,1H3/p+2.
What are the key properties of (3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
(3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 240.78 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 6943335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).