4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline

C18H22IN — CID 43717026

IUPAC4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline
SMILESCc1cc(I)ccc1NC(CC(C)C)c1ccccc1
InChIInChI=1S/C18H22IN/c1-13(2)11-18(15-7-5-4-6-8-15)20-17-10-9-16(19)12-14(17)3/h4-10,12-13,18,20H,11H2,1-3H3
InChIKeyCNPFYJSNDFQEGS-UHFFFAOYSA-N
MW379.29 g/mol
LogP5.80
Rot. Bonds5

About 4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline

4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline (PubChem CID 43717026) has the molecular formula C18H22IN and a molecular weight of 379.29 g/mol. Its IUPAC name is 4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline.

Molecular Properties

Compound Name4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline
PubChem CID43717026
Molecular FormulaC18H22IN
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline
SMILESCc1cc(I)ccc1NC(CC(C)C)c1ccccc1
InChIInChI=1S/C18H22IN/c1-13(2)11-18(15-7-5-4-6-8-15)20-17-10-9-16(19)12-14(17)3/h4-10,12-13,18,20H,11H2,1-3H3
InChIKeyCNPFYJSNDFQEGS-UHFFFAOYSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.29
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43108740
4-iodo-2-methyl-N-(4-phenylbutan-2-yl)aniline
CID 43717102
N-(3-methyl-1-phenylbutyl)-2-propan-2-ylaniline
CID 43111805
2-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43095350
2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43105914
2-N-(4-iodo-2-methylphenyl)propane-1,2-diamine
CID 103388462
2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43108541
2-(4-iodo-2-methylanilino)propanoic acid
CID 66173319
2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
CID 43322105
4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43717054
N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline
CID 63440708
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline
CID 43785264

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline?
The IUPAC name of 4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline (CID 43717026) is 4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline.
What is the SMILES notation for 4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline?
The canonical SMILES for 4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline is Cc1cc(I)ccc1NC(CC(C)C)c1ccccc1.
What is the InChIKey of 4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline?
The InChIKey is CNPFYJSNDFQEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN/c1-13(2)11-18(15-7-5-4-6-8-15)20-17-10-9-16(19)12-14(17)3/h4-10,12-13,18,20H,11H2,1-3H3.
What are the key properties of 4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline?
4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline has a molecular weight of 379.29 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline is sourced from PubChem (CID 43717026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).