N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane

C47H52I2N2 — CID 160997290

IUPACN-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane
SMILESC.Cc1cccc(N(c2ccccc2)c2ccc(CCCCCCI)cc2)c1.Cc1cccc(N(c2ccccc2)c2ccc(CCI)cc2)c1
InChIInChI=1S/C25H28IN.C21H20IN.CH4/c1-21-10-9-14-25(20-21)27(23-12-6-4-7-13-23)24-17-15-22(16-18-24)11-5-2-3-8-19-26;1-17-6-5-9-21(16-17)23(19-7-3-2-4-8-19)20-12-10-18(11-13-20)14-15-22;/h4,6-7,9-10,12-18,20H,2-3,5,8,11,19H2,1H3;2-13,16H,14-15H2,1H3;1H4
InChIKeyTVKLBJMCEMDIER-UHFFFAOYSA-N
MW898.76 g/mol
LogP15.08
Rot. Bonds14

About N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane

N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane (PubChem CID 160997290) has the molecular formula C47H52I2N2 and a molecular weight of 898.76 g/mol. Its IUPAC name is N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane.

Molecular Properties

Compound NameN-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane
PubChem CID160997290
Molecular FormulaC47H52I2N2
Molecular Weight898.76 g/mol
Exact Mass898.22
IUPAC NameN-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane
SMILESC.Cc1cccc(N(c2ccccc2)c2ccc(CCCCCCI)cc2)c1.Cc1cccc(N(c2ccccc2)c2ccc(CCI)cc2)c1
InChIInChI=1S/C25H28IN.C21H20IN.CH4/c1-21-10-9-14-25(20-21)27(23-12-6-4-7-13-23)24-17-15-22(16-18-24)11-5-2-3-8-19-26;1-17-6-5-9-21(16-17)23(19-7-3-2-4-8-19)20-12-10-18(11-13-20)14-15-22;/h4,6-7,9-10,12-18,20H,2-3,5,8,11,19H2,1H3;2-13,16H,14-15H2,1H3;1H4
InChIKeyTVKLBJMCEMDIER-UHFFFAOYSA-N
XLogP15.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.76
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(N-(3-methylphenyl)anilino)phenyl]ethanol
CID 70214853
N-(4-butylphenyl)-3-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 134423688
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-octadecyl-N,N-diphenylaniline
CID 162035815
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-[4-[3-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-1-phenylpropyl]phenyl]phenyl]-N-(3-methylphenyl)aniline
CID 134172904
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane?
The IUPAC name of N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane (CID 160997290) is N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane.
What is the SMILES notation for N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane?
The canonical SMILES for N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane is C.Cc1cccc(N(c2ccccc2)c2ccc(CCCCCCI)cc2)c1.Cc1cccc(N(c2ccccc2)c2ccc(CCI)cc2)c1.
What is the InChIKey of N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane?
The InChIKey is TVKLBJMCEMDIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28IN.C21H20IN.CH4/c1-21-10-9-14-25(20-21)27(23-12-6-4-7-13-23)24-17-15-22(16-18-24)11-5-2-3-8-19-26;1-17-6-5-9-21(16-17)23(19-7-3-2-4-8-19)20-12-10-18(11-13-20)14-15-22;/h4,6-7,9-10,12-18,20H,2-3,5,8,11,19H2,1H3;2-13,16H,14-15H2,1H3;1H4.
What are the key properties of N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane?
N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane has a molecular weight of 898.76 g/mol, XLogP of 15.08, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane is sourced from PubChem (CID 160997290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).