N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline

C16H21N2+ — CID 71085742

IUPACN,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline
SMILESCC(c1ccc(N(C)C)cc1)c1cccc[n+]1C
InChIInChI=1S/C16H21N2/c1-13(16-7-5-6-12-18(16)4)14-8-10-15(11-9-14)17(2)3/h5-13H,1-4H3/q+1
InChIKeyAMEYKWBTNKBEAX-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.73
Rot. Bonds3

About N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline

N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline (PubChem CID 71085742) has the molecular formula C16H21N2+ and a molecular weight of 241.36 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline
PubChem CID71085742
Molecular FormulaC16H21N2+
Molecular Weight241.36 g/mol
Exact Mass241.17
IUPAC NameN,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline
SMILESCC(c1ccc(N(C)C)cc1)c1cccc[n+]1C
InChIInChI=1S/C16H21N2/c1-13(16-7-5-6-12-18(16)4)14-8-10-15(11-9-14)17(2)3/h5-13H,1-4H3/q+1
InChIKeyAMEYKWBTNKBEAX-UHFFFAOYSA-N
XLogP2.73
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-chlorophenyl)ethyl]-N,N-dimethylaniline
CID 58923332
N,N-dimethyl-4-propan-2-ylaniline;methane
CID 161012849
4-[(1R)-1-aminoethyl]-N,N-dimethylaniline
CID 14341957
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956
2-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one;hydrochloride
CID 172756921
4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline
CID 79297990
4-[[[4-(dimethylamino)phenyl]-phenylmethoxy]-phenylmethyl]-N,N-dimethylaniline
CID 102127317
4-[(2-chlorophenyl)-phenylmethyl]-N,N-dimethylaniline
CID 22115274
N,N-dimethyl-4-[1-[4-(methylaminomethyl)phenyl]ethyl]aniline
CID 153497957
4-[3-[4-(dimethylamino)phenyl]butan-2-yl]-N,N-dimethylaniline
CID 101124306
N,N-dimethylaniline
CID 70392672
2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
CID 20558335

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline?
The IUPAC name of N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline (CID 71085742) is N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline is CC(c1ccc(N(C)C)cc1)c1cccc[n+]1C.
What is the InChIKey of N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline?
The InChIKey is AMEYKWBTNKBEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2/c1-13(16-7-5-6-12-18(16)4)14-8-10-15(11-9-14)17(2)3/h5-13H,1-4H3/q+1.
What are the key properties of N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline?
N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline has a molecular weight of 241.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-(1-methylpyridin-1-ium-2-yl)ethyl]aniline is sourced from PubChem (CID 71085742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).