3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline

C16H20ClN2+ — CID 23346955

IUPAC3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline
SMILESCCN(CC[n+]1ccc(C)cc1)c1cccc(Cl)c1
InChIInChI=1S/C16H20ClN2/c1-3-19(16-6-4-5-15(17)13-16)12-11-18-9-7-14(2)8-10-18/h4-10,13H,3,11-12H2,1-2H3/q+1
InChIKeyRCJLOLARRBJCNK-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.46
Rot. Bonds5

About 3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline

3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline (PubChem CID 23346955) has the molecular formula C16H20ClN2+ and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline
PubChem CID23346955
Molecular FormulaC16H20ClN2+
Molecular Weight275.80 g/mol
Exact Mass275.13
IUPAC Name3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline
SMILESCCN(CC[n+]1ccc(C)cc1)c1cccc(Cl)c1
InChIInChI=1S/C16H20ClN2/c1-3-19(16-6-4-5-15(17)13-16)12-11-18-9-7-14(2)8-10-18/h4-10,13H,3,11-12H2,1-2H3/q+1
InChIKeyRCJLOLARRBJCNK-UHFFFAOYSA-N
XLogP3.46
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine
CID 63495320
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CID 57172568
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
3-chloro-N-[2-(N-ethyl-3-methylanilino)ethyl]benzenesulfonamide
CID 3683991
2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate
CID 54060935
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476
3-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 91053808
N-(3-chlorophenyl)-2-(N-ethyl-3-methylanilino)acetamide
CID 109008467
3-chloro-N,N-bis(prop-2-ynyl)aniline
CID 5001996
2-(N-ethylanilino)ethanol;2-(N-ethyl-3-methylanilino)ethanol
CID 67646691
3-chloro-N,N-bis(2-phenylethyl)aniline
CID 3851845
1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine
CID 20761234

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline?
The IUPAC name of 3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline (CID 23346955) is 3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline is CCN(CC[n+]1ccc(C)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline?
The InChIKey is RCJLOLARRBJCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN2/c1-3-19(16-6-4-5-15(17)13-16)12-11-18-9-7-14(2)8-10-18/h4-10,13H,3,11-12H2,1-2H3/q+1.
What are the key properties of 3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline?
3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline has a molecular weight of 275.80 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-N-[2-(4-methylpyridin-1-ium-1-yl)ethyl]aniline is sourced from PubChem (CID 23346955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).