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

C14H22IN3 — CID 66095825

IUPAC3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline
SMILESCC(C)CN1CCN(c2ccc(N)cc2I)CC1
InChIInChI=1S/C14H22IN3/c1-11(2)10-17-5-7-18(8-6-17)14-4-3-12(16)9-13(14)15/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyRILDSTBVFOPLQD-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.65
Rot. Bonds3

About 3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline

3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline (PubChem CID 66095825) has the molecular formula C14H22IN3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline
PubChem CID66095825
Molecular FormulaC14H22IN3
Molecular Weight359.26 g/mol
Exact Mass359.09
IUPAC Name3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline
SMILESCC(C)CN1CCN(c2ccc(N)cc2I)CC1
InChIInChI=1S/C14H22IN3/c1-11(2)10-17-5-7-18(8-6-17)14-4-3-12(16)9-13(14)15/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyRILDSTBVFOPLQD-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline?
The IUPAC name of 3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline (CID 66095825) is 3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline.
What is the SMILES notation for 3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline?
The canonical SMILES for 3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline is CC(C)CN1CCN(c2ccc(N)cc2I)CC1.
What is the InChIKey of 3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline?
The InChIKey is RILDSTBVFOPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN3/c1-11(2)10-17-5-7-18(8-6-17)14-4-3-12(16)9-13(14)15/h3-4,9,11H,5-8,10,16H2,1-2H3.
What are the key properties of 3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline?
3-iodo-4-[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 3-iodo-4-[4-(2-methylpropyl)piperazin-1-yl]aniline is sourced from PubChem (CID 66095825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).