4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline

C17H21IN2 — CID 105152002

IUPAC4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline
SMILESCNC(Cc1ccc(I)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H21IN2/c1-19-17(12-13-4-8-15(18)9-5-13)14-6-10-16(11-7-14)20(2)3/h4-11,17,19H,12H2,1-3H3
InChIKeyMVDOAVPKKSXOSG-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.86
Rot. Bonds5

About 4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline

4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline (PubChem CID 105152002) has the molecular formula C17H21IN2 and a molecular weight of 380.27 g/mol. Its IUPAC name is 4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline
PubChem CID105152002
Molecular FormulaC17H21IN2
Molecular Weight380.27 g/mol
Exact Mass380.07
IUPAC Name4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline
SMILESCNC(Cc1ccc(I)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H21IN2/c1-19-17(12-13-4-8-15(18)9-5-13)14-6-10-16(11-7-14)20(2)3/h4-11,17,19H,12H2,1-3H3
InChIKeyMVDOAVPKKSXOSG-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-1-(4-iodophenyl)-N-methylethanamine
CID 63526519
2-(4-iodophenyl)-N-methyl-1-phenylethanamine
CID 65479327
4-[2-(4-chlorophenyl)-1-hydrazinylethyl]-N,N-dimethylaniline
CID 105283238
1-(4-iodophenyl)-N-methyl-2-naphthalen-2-ylethanamine
CID 63526847
1-(4-chloro-3-methylphenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 115864311
N-ethyl-1,2-bis(4-iodophenyl)ethanamine
CID 115864070
1-(4-bromo-3-fluorophenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 115864029
1-(4-chloro-3-fluorophenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 107993415
3-[1-hydrazinyl-2-(4-iodophenyl)ethyl]-N,N-dimethylaniline
CID 105310254
2-(4-iodophenyl)-N-methyl-1-pyridin-3-ylethanamine
CID 65477287
N,N-dimethyl-4-[3-methyl-1-(methylamino)pentyl]aniline
CID 105138453
1-(4-iodophenyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 115830875

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline (CID 105152002) is 4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline is CNC(Cc1ccc(I)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline?
The InChIKey is MVDOAVPKKSXOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN2/c1-19-17(12-13-4-8-15(18)9-5-13)14-6-10-16(11-7-14)20(2)3/h4-11,17,19H,12H2,1-3H3.
What are the key properties of 4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline?
4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline has a molecular weight of 380.27 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-iodophenyl)-1-(methylamino)ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 105152002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).