2-(N-benzylanilino)ethyl-trimethylazanium iodide

C18H25IN2 — CID 14450569

IUPAC2-(N-benzylanilino)ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCN(Cc1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C18H25N2.HI/c1-20(2,3)15-14-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;/h4-13H,14-16H2,1-3H3;1H/q+1;/p-1
InChIKeyKFOODOQVZQEJLP-UHFFFAOYSA-M
MW396.32 g/mol
LogP0.40
Rot. Bonds6

About 2-(N-benzylanilino)ethyl-trimethylazanium iodide

2-(N-benzylanilino)ethyl-trimethylazanium iodide (PubChem CID 14450569) has the molecular formula C18H25IN2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 2-(N-benzylanilino)ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(N-benzylanilino)ethyl-trimethylazanium iodide
PubChem CID14450569
Molecular FormulaC18H25IN2
Molecular Weight396.32 g/mol
Exact Mass396.11
IUPAC Name2-(N-benzylanilino)ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCN(Cc1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C18H25N2.HI/c1-20(2,3)15-14-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;/h4-13H,14-16H2,1-3H3;1H/q+1;/p-1
InChIKeyKFOODOQVZQEJLP-UHFFFAOYSA-M
XLogP0.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide
CID 18528258
N-benzyl-N-propylaniline
CID 14671265
trimethyl-[2-(N-prop-2-enylanilino)ethyl]azanium iodide
CID 14450561
N,N-dibenzylaniline
CID 139071697
N-benzyl-N-(2-ethoxyethyl)aniline
CID 57253291
N-benzyl-N-(5-phenylpentyl)aniline
CID 18790289
3-(N-benzylanilino)-N,N-diethylpropanamide
CID 109030661
N-benzyl-N-(3-pyridin-4-ylpropyl)aniline
CID 155930711
3-(N-benzylanilino)propyl acetate
CID 54183872
N-[[4-(aminomethyl)phenyl]methyl]-N-butylaniline
CID 64584404
1-(N-benzylanilino)ethanol
CID 19010703
4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane
CID 90899245

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzylanilino)ethyl-trimethylazanium iodide?
The IUPAC name of 2-(N-benzylanilino)ethyl-trimethylazanium iodide (CID 14450569) is 2-(N-benzylanilino)ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-(N-benzylanilino)ethyl-trimethylazanium iodide?
The canonical SMILES for 2-(N-benzylanilino)ethyl-trimethylazanium iodide is C[N+](C)(C)CCN(Cc1ccccc1)c1ccccc1.[I-].
What is the InChIKey of 2-(N-benzylanilino)ethyl-trimethylazanium iodide?
The InChIKey is KFOODOQVZQEJLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25N2.HI/c1-20(2,3)15-14-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;/h4-13H,14-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(N-benzylanilino)ethyl-trimethylazanium iodide?
2-(N-benzylanilino)ethyl-trimethylazanium iodide has a molecular weight of 396.32 g/mol, XLogP of 0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzylanilino)ethyl-trimethylazanium iodide is sourced from PubChem (CID 14450569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).