N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline

C31H32IN — CID 134379030

IUPACN-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline
SMILESCC(C)c1ccc(Cc2ccc(C(C)(I)c3ccc(CNc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C31H32IN/c1-23(2)27-15-9-24(10-16-27)21-25-11-17-28(18-12-25)31(3,32)29-19-13-26(14-20-29)22-33-30-7-5-4-6-8-30/h4-20,23,33H,21-22H2,1-3H3
InChIKeyQEOSMCGVEMHVKZ-UHFFFAOYSA-N
MW545.51 g/mol
LogP8.71
Rot. Bonds8

About N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline

N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline (PubChem CID 134379030) has the molecular formula C31H32IN and a molecular weight of 545.51 g/mol. Its IUPAC name is N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline
PubChem CID134379030
Molecular FormulaC31H32IN
Molecular Weight545.51 g/mol
Exact Mass545.16
IUPAC NameN-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline
SMILESCC(C)c1ccc(Cc2ccc(C(C)(I)c3ccc(CNc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C31H32IN/c1-23(2)27-15-9-24(10-16-27)21-25-11-17-28(18-12-25)31(3,32)29-19-13-26(14-20-29)22-33-30-7-5-4-6-8-30/h4-20,23,33H,21-22H2,1-3H3
InChIKeyQEOSMCGVEMHVKZ-UHFFFAOYSA-N
XLogP8.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylphenyl)methyl]aniline
CID 15903167
1-(2-methyl-1-phenylpropan-2-yl)-4-[(4-propan-2-ylphenyl)methyl]benzene
CID 163531384
N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 29270698
N-[4-[(4-propan-2-ylanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939276
CID 163931246
CID 163931246
3-[(dimethylamino)methyl]-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 43435749
4-(anilinomethyl)aniline;dihydrochloride
CID 517605
1-(2-methyl-2-phenylpropyl)-4-propan-2-ylbenzene
CID 57304715
N-[(2-methylpropan-2-yl)oxy]-1-(4-propan-2-ylphenyl)methanamine
CID 82719677
N-[(4-phenylphenyl)methyl]aniline
CID 10658964
N-[(4-propan-2-ylphenyl)methyl]thiophen-3-amine
CID 66353002
2,2-difluoro-2-phenyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 116788992

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline?
The IUPAC name of N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline (CID 134379030) is N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline.
What is the SMILES notation for N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline?
The canonical SMILES for N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline is CC(C)c1ccc(Cc2ccc(C(C)(I)c3ccc(CNc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline?
The InChIKey is QEOSMCGVEMHVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32IN/c1-23(2)27-15-9-24(10-16-27)21-25-11-17-28(18-12-25)31(3,32)29-19-13-26(14-20-29)22-33-30-7-5-4-6-8-30/h4-20,23,33H,21-22H2,1-3H3.
What are the key properties of N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline?
N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline has a molecular weight of 545.51 g/mol, XLogP of 8.71, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-iodo-1-[4-[(4-propan-2-ylphenyl)methyl]phenyl]ethyl]phenyl]methyl]aniline is sourced from PubChem (CID 134379030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).