N,N-bis(4-tert-butylphenyl)-3-iodoaniline

C26H30IN — CID 142315159

IUPACN,N-bis(4-tert-butylphenyl)-3-iodoaniline
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(I)c2)cc1
InChIInChI=1S/C26H30IN/c1-25(2,3)19-10-14-22(15-11-19)28(24-9-7-8-21(27)18-24)23-16-12-20(13-17-23)26(4,5)6/h7-18H,1-6H3
InChIKeyQKVANWKXKGELRT-UHFFFAOYSA-N
MW483.44 g/mol
LogP8.36
Rot. Bonds3

About N,N-bis(4-tert-butylphenyl)-3-iodoaniline

N,N-bis(4-tert-butylphenyl)-3-iodoaniline (PubChem CID 142315159) has the molecular formula C26H30IN and a molecular weight of 483.44 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-3-iodoaniline.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-3-iodoaniline
PubChem CID142315159
Molecular FormulaC26H30IN
Molecular Weight483.44 g/mol
Exact Mass483.14
IUPAC NameN,N-bis(4-tert-butylphenyl)-3-iodoaniline
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(I)c2)cc1
InChIInChI=1S/C26H30IN/c1-25(2,3)19-10-14-22(15-11-19)28(24-9-7-8-21(27)18-24)23-16-12-20(13-17-23)26(4,5)6/h7-18H,1-6H3
InChIKeyQKVANWKXKGELRT-UHFFFAOYSA-N
XLogP8.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,N-bis(4-tert-butylphenyl)-3-iodoaniline 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 N,N-bis(4-tert-butylphenyl)-3-iodoaniline?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-3-iodoaniline (CID 142315159) is N,N-bis(4-tert-butylphenyl)-3-iodoaniline.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-3-iodoaniline?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-3-iodoaniline is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(I)c2)cc1.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-3-iodoaniline?
The InChIKey is QKVANWKXKGELRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30IN/c1-25(2,3)19-10-14-22(15-11-19)28(24-9-7-8-21(27)18-24)23-16-12-20(13-17-23)26(4,5)6/h7-18H,1-6H3.
What are the key properties of N,N-bis(4-tert-butylphenyl)-3-iodoaniline?
N,N-bis(4-tert-butylphenyl)-3-iodoaniline has a molecular weight of 483.44 g/mol, XLogP of 8.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-3-iodoaniline is sourced from PubChem (CID 142315159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).