2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline

C15H15ClIN — CID 65489958

IUPAC2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline
SMILESCC(Cl)c1ccccc1NCc1ccc(I)cc1
InChIInChI=1S/C15H15ClIN/c1-11(16)14-4-2-3-5-15(14)18-10-12-6-8-13(17)9-7-12/h2-9,11,18H,10H2,1H3
InChIKeyXFHSWNIXBKQVJO-UHFFFAOYSA-N
MW371.65 g/mol
LogP5.20
Rot. Bonds4

About 2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline

2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline (PubChem CID 65489958) has the molecular formula C15H15ClIN and a molecular weight of 371.65 g/mol. Its IUPAC name is 2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline.

Molecular Properties

Compound Name2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline
PubChem CID65489958
Molecular FormulaC15H15ClIN
Molecular Weight371.65 g/mol
Exact Mass370.99
IUPAC Name2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline
SMILESCC(Cl)c1ccccc1NCc1ccc(I)cc1
InChIInChI=1S/C15H15ClIN/c1-11(16)14-4-2-3-5-15(14)18-10-12-6-8-13(17)9-7-12/h2-9,11,18H,10H2,1H3
InChIKeyXFHSWNIXBKQVJO-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 55.20
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'}

Analyze 2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 103041354
N-[(2-bromophenyl)methyl]-2-(1-chloroethyl)aniline
CID 65030272
2-fluoro-N-[(4-iodophenyl)methyl]aniline
CID 65477560
N-[(4-fluorophenyl)methyl]-2-propan-2-ylaniline
CID 28542068
2-(1-chloroethyl)-N-[(2-methoxyphenyl)methyl]aniline
CID 65030382
2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65446525
2-(1-chloroethyl)-N-(4-phenylbutyl)aniline
CID 114334693
2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 107054054
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline
CID 106272327
2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 65029811
2-iodo-N-[(4-methylphenyl)methyl]aniline
CID 28878568
2-(1-chloroethyl)-N-(2-phenoxyethyl)aniline
CID 65030325

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline?
The IUPAC name of 2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline (CID 65489958) is 2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline.
What is the SMILES notation for 2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline?
The canonical SMILES for 2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline is CC(Cl)c1ccccc1NCc1ccc(I)cc1.
What is the InChIKey of 2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline?
The InChIKey is XFHSWNIXBKQVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClIN/c1-11(16)14-4-2-3-5-15(14)18-10-12-6-8-13(17)9-7-12/h2-9,11,18H,10H2,1H3.
What are the key properties of 2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline?
2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline has a molecular weight of 371.65 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline is sourced from PubChem (CID 65489958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).