4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline

C21H20IN — CID 138551235

IUPAC4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccccc2)c2ccc(I)cc2)cc1
InChIInChI=1S/C21H20IN/c1-23(2)20-14-10-18(11-15-20)21(16-6-4-3-5-7-16)17-8-12-19(22)13-9-17/h3-15,21H,1-2H3
InChIKeyTXCALZFSFNMTRX-UHFFFAOYSA-N
MW413.30 g/mol
LogP5.54
Rot. Bonds4

About 4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline

4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline (PubChem CID 138551235) has the molecular formula C21H20IN and a molecular weight of 413.30 g/mol. Its IUPAC name is 4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline
PubChem CID138551235
Molecular FormulaC21H20IN
Molecular Weight413.30 g/mol
Exact Mass413.06
IUPAC Name4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccccc2)c2ccc(I)cc2)cc1
InChIInChI=1S/C21H20IN/c1-23(2)20-14-10-18(11-15-20)21(16-6-4-3-5-7-16)17-8-12-19(22)13-9-17/h3-15,21H,1-2H3
InChIKeyTXCALZFSFNMTRX-UHFFFAOYSA-N
XLogP5.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-4-[(4-iodophenyl)-phenylmethyl]benzene
CID 138659961
4-[(2-chlorophenyl)-phenylmethyl]-N,N-dimethylaniline
CID 22115274
4-[[[4-(dimethylamino)phenyl]-phenylmethoxy]-phenylmethyl]-N,N-dimethylaniline
CID 102127317
N,N-dimethyl-4-[methylamino(phenyl)methyl]aniline
CID 115970393
4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 99649280
4-[(2-ethenylphenyl)-phenylmethyl]-N,N-dimethylaniline
CID 150187096
3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane
CID 142155282
N,N-dimethylaniline
CID 70392672
4-[3-[4-(dimethylamino)phenyl]butan-2-yl]-N,N-dimethylaniline
CID 101124306
N,N-dimethyl-4-[(1-methylindol-3-yl)-phenylmethyl]aniline
CID 86230420
4-[[4-(dimethylamino)phenyl]-(3-ethenylphenyl)methyl]-N,N-dimethylaniline
CID 70462536
4-[(4-iodophenyl)diazenyl]-N,N-dimethylaniline
CID 577894

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline (CID 138551235) is 4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline is CN(C)c1ccc(C(c2ccccc2)c2ccc(I)cc2)cc1.
What is the InChIKey of 4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline?
The InChIKey is TXCALZFSFNMTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN/c1-23(2)20-14-10-18(11-15-20)21(16-6-4-3-5-7-16)17-8-12-19(22)13-9-17/h3-15,21H,1-2H3.
What are the key properties of 4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline?
4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline has a molecular weight of 413.30 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline is sourced from PubChem (CID 138551235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).