4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

C13H19ClIN3 — CID 107634893

IUPAC4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCN1CCN(CCNc2ccc(Cl)cc2I)CC1
InChIInChI=1S/C13H19ClIN3/c1-17-6-8-18(9-7-17)5-4-16-13-3-2-11(14)10-12(13)15/h2-3,10,16H,4-9H2,1H3
InChIKeyJHGXOWMAACVJKF-UHFFFAOYSA-N
MW379.67 g/mol
LogP2.60
Rot. Bonds4

About 4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (PubChem CID 107634893) has the molecular formula C13H19ClIN3 and a molecular weight of 379.67 g/mol. Its IUPAC name is 4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
PubChem CID107634893
Molecular FormulaC13H19ClIN3
Molecular Weight379.67 g/mol
Exact Mass379.03
IUPAC Name4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCN1CCN(CCNc2ccc(Cl)cc2I)CC1
InChIInChI=1S/C13H19ClIN3/c1-17-6-8-18(9-7-17)5-4-16-13-3-2-11(14)10-12(13)15/h2-3,10,16H,4-9H2,1H3
InChIKeyJHGXOWMAACVJKF-UHFFFAOYSA-N
XLogP2.60
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.67
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-iodo-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107912088
4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889283
2,4-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82890129
N-butyl-4-chloro-2-iodoaniline
CID 107632190
2,4-dichloro-N-(2-piperidin-1-ylethyl)aniline
CID 54806085
2,3-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 79016629
4-chloro-N-decyl-2-iodoaniline
CID 107635321
2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889889
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 60701467
2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline
CID 82886090
2,6-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889033
4-chloro-2-fluoro-N-(2-morpholin-4-ylethyl)aniline
CID 60679405

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (CID 107634893) is 4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is CN1CCN(CCNc2ccc(Cl)cc2I)CC1.
What is the InChIKey of 4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The InChIKey is JHGXOWMAACVJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClIN3/c1-17-6-8-18(9-7-17)5-4-16-13-3-2-11(14)10-12(13)15/h2-3,10,16H,4-9H2,1H3.
What are the key properties of 4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline has a molecular weight of 379.67 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 107634893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).