5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline

C14H22IN3 — CID 66080908

IUPAC5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline
SMILESCC(C)CN1CCN(c2ccc(I)cc2N)CC1
InChIInChI=1S/C14H22IN3/c1-11(2)10-17-5-7-18(8-6-17)14-4-3-12(15)9-13(14)16/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyNCKDAWWGRPKLHA-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.65
Rot. Bonds3

About 5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline

5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline (PubChem CID 66080908) has the molecular formula C14H22IN3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline
PubChem CID66080908
Molecular FormulaC14H22IN3
Molecular Weight359.26 g/mol
Exact Mass359.09
IUPAC Name5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline
SMILESCC(C)CN1CCN(c2ccc(I)cc2N)CC1
InChIInChI=1S/C14H22IN3/c1-11(2)10-17-5-7-18(8-6-17)14-4-3-12(15)9-13(14)16/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyNCKDAWWGRPKLHA-UHFFFAOYSA-N
XLogP2.65
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline?
The IUPAC name of 5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline (CID 66080908) is 5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline.
What is the SMILES notation for 5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline?
The canonical SMILES for 5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline is CC(C)CN1CCN(c2ccc(I)cc2N)CC1.
What is the InChIKey of 5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline?
The InChIKey is NCKDAWWGRPKLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN3/c1-11(2)10-17-5-7-18(8-6-17)14-4-3-12(15)9-13(14)16/h3-4,9,11H,5-8,10,16H2,1-2H3.
What are the key properties of 5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline?
5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline has a molecular weight of 359.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline is sourced from PubChem (CID 66080908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).