4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline

C17H20ClIN2 — CID 107631454

IUPAC4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline
SMILESCCN(CC)c1ccc(CNc2ccc(Cl)cc2I)cc1
InChIInChI=1S/C17H20ClIN2/c1-3-21(4-2)15-8-5-13(6-9-15)12-20-17-10-7-14(18)11-16(17)19/h5-11,20H,3-4,12H2,1-2H3
InChIKeyKMKBMJDGMYJIAJ-UHFFFAOYSA-N
MW414.72 g/mol
LogP5.40
Rot. Bonds6

About 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline

4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline (PubChem CID 107631454) has the molecular formula C17H20ClIN2 and a molecular weight of 414.72 g/mol. Its IUPAC name is 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline
PubChem CID107631454
Molecular FormulaC17H20ClIN2
Molecular Weight414.72 g/mol
Exact Mass414.04
IUPAC Name4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline
SMILESCCN(CC)c1ccc(CNc2ccc(Cl)cc2I)cc1
InChIInChI=1S/C17H20ClIN2/c1-3-21(4-2)15-8-5-13(6-9-15)12-20-17-10-7-14(18)11-16(17)19/h5-11,20H,3-4,12H2,1-2H3
InChIKeyKMKBMJDGMYJIAJ-UHFFFAOYSA-N
XLogP5.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-chloro-2-iodoaniline
CID 71507320
N-[[4-(diethylamino)phenyl]methyl]-2-fluoro-5-methylaniline
CID 28968123
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-iodoaniline
CID 107632263
1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 4711574
4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline
CID 107632533
4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 5209751
4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline
CID 107631667
N-butyl-4-chloro-2-iodoaniline
CID 107632190
N-[(E)-but-2-enyl]-4-chloro-2-iodoaniline
CID 107899368
4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107632055
N-[[4-(diethylamino)phenyl]methyl]-3-fluoro-2-methylaniline
CID 63454872
4-chloro-N-(1H-indol-5-ylmethyl)-2-iodoaniline
CID 107631753

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline?
The IUPAC name of 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline (CID 107631454) is 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline?
The canonical SMILES for 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline is CCN(CC)c1ccc(CNc2ccc(Cl)cc2I)cc1.
What is the InChIKey of 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline?
The InChIKey is KMKBMJDGMYJIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClIN2/c1-3-21(4-2)15-8-5-13(6-9-15)12-20-17-10-7-14(18)11-16(17)19/h5-11,20H,3-4,12H2,1-2H3.
What are the key properties of 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline?
4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline has a molecular weight of 414.72 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline is sourced from PubChem (CID 107631454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).