3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline

C15H24IN — CID 114281882

IUPAC3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline
SMILESCc1c(I)cccc1NCC(C(C)C)C(C)C
InChIInChI=1S/C15H24IN/c1-10(2)13(11(3)4)9-17-15-8-6-7-14(16)12(15)5/h6-8,10-11,13,17H,9H2,1-5H3
InChIKeyBUPQKUUBMLPDEA-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.94
Rot. Bonds5

About 3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline

3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline (PubChem CID 114281882) has the molecular formula C15H24IN and a molecular weight of 345.27 g/mol. Its IUPAC name is 3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline.

Molecular Properties

Compound Name3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline
PubChem CID114281882
Molecular FormulaC15H24IN
Molecular Weight345.27 g/mol
Exact Mass345.10
IUPAC Name3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline
SMILESCc1c(I)cccc1NCC(C(C)C)C(C)C
InChIInChI=1S/C15H24IN/c1-10(2)13(11(3)4)9-17-15-8-6-7-14(16)12(15)5/h6-8,10-11,13,17H,9H2,1-5H3
InChIKeyBUPQKUUBMLPDEA-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline?
The IUPAC name of 3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline (CID 114281882) is 3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline.
What is the SMILES notation for 3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline?
The canonical SMILES for 3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline is Cc1c(I)cccc1NCC(C(C)C)C(C)C.
What is the InChIKey of 3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline?
The InChIKey is BUPQKUUBMLPDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24IN/c1-10(2)13(11(3)4)9-17-15-8-6-7-14(16)12(15)5/h6-8,10-11,13,17H,9H2,1-5H3.
What are the key properties of 3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline?
3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline has a molecular weight of 345.27 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline is sourced from PubChem (CID 114281882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).