2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide

C20H29IN2 — CID 18528258

IUPAC2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCN(Cc1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C20H29N2.HI/c1-4-22(3,5-2)17-16-21(20-14-10-7-11-15-20)18-19-12-8-6-9-13-19;/h6-15H,4-5,16-18H2,1-3H3;1H/q+1;/p-1
InChIKeyUNGYOATZYWMUQR-UHFFFAOYSA-M
MW424.37 g/mol
LogP1.18
Rot. Bonds8

About 2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide

2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide (PubChem CID 18528258) has the molecular formula C20H29IN2 and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide.

Molecular Properties

Compound Name2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide
PubChem CID18528258
Molecular FormulaC20H29IN2
Molecular Weight424.37 g/mol
Exact Mass424.14
IUPAC Name2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCN(Cc1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C20H29N2.HI/c1-4-22(3,5-2)17-16-21(20-14-10-7-11-15-20)18-19-12-8-6-9-13-19;/h6-15H,4-5,16-18H2,1-3H3;1H/q+1;/p-1
InChIKeyUNGYOATZYWMUQR-UHFFFAOYSA-M
XLogP1.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.18
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-trimethylazanium iodide
CID 14450569
N-benzyl-N-propylaniline
CID 14671265
N,N-dibenzylaniline
CID 139071697
N-benzyl-N-(2-ethoxyethyl)aniline
CID 57253291
N-benzyl-N-(5-phenylpentyl)aniline
CID 18790289
(R)-benzyl-[2-[diethyl(methyl)azaniumyl]ethyl]-methyl-(2-phenylethyl)azanium
CID 124784628
3-(N-benzylanilino)-N,N-diethylpropanamide
CID 109030661
trimethyl-[2-(N-prop-2-enylanilino)ethyl]azanium iodide
CID 14450561
N-[[4-(aminomethyl)phenyl]methyl]-N-butylaniline
CID 64584404
dibenzyl-ethyl-methylazanium
CID 87490135
N-benzyl-N-(3-pyridin-4-ylpropyl)aniline
CID 155930711
N-[(4-bromophenyl)methyl]-N-ethylaniline
CID 60683468

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide?
The IUPAC name of 2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide (CID 18528258) is 2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide.
What is the SMILES notation for 2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide?
The canonical SMILES for 2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide is CC[N+](C)(CC)CCN(Cc1ccccc1)c1ccccc1.[I-].
What is the InChIKey of 2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide?
The InChIKey is UNGYOATZYWMUQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29N2.HI/c1-4-22(3,5-2)17-16-21(20-14-10-7-11-15-20)18-19-12-8-6-9-13-19;/h6-15H,4-5,16-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide?
2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide has a molecular weight of 424.37 g/mol, XLogP of 1.18, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide is sourced from PubChem (CID 18528258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).