2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline

C10H9ClIN3 — CID 62761938

IUPAC2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline
SMILESClc1cc(I)ccc1NCc1cnc[nH]1
InChIInChI=1S/C10H9ClIN3/c11-9-3-7(12)1-2-10(9)14-5-8-4-13-6-15-8/h1-4,6,14H,5H2,(H,13,15)
InChIKeyDOJMZMCOSRXGDJ-UHFFFAOYSA-N
MW333.56 g/mol
LogP3.28
Rot. Bonds3

About 2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline

2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline (PubChem CID 62761938) has the molecular formula C10H9ClIN3 and a molecular weight of 333.56 g/mol. Its IUPAC name is 2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline
PubChem CID62761938
Molecular FormulaC10H9ClIN3
Molecular Weight333.56 g/mol
Exact Mass332.95
IUPAC Name2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline
SMILESClc1cc(I)ccc1NCc1cnc[nH]1
InChIInChI=1S/C10H9ClIN3/c11-9-3-7(12)1-2-10(9)14-5-8-4-13-6-15-8/h1-4,6,14H,5H2,(H,13,15)
InChIKeyDOJMZMCOSRXGDJ-UHFFFAOYSA-N
XLogP3.28
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 62762095
2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline
CID 62762289
2-chloro-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine
CID 59728068
8-chloro-N-(1H-imidazol-5-ylmethyl)quinolin-5-amine
CID 62763903
4-chloro-3-(1H-imidazol-5-ylmethylamino)benzenesulfonamide
CID 62763734
5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline
CID 62761367
2-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 62761211
methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate
CID 62761924
N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-iodoaniline
CID 114076433
2-chloro-4-iodo-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81312999
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline
CID 43733817
2-chloro-4-iodo-N-(pyridin-2-ylmethyl)aniline
CID 43733694

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline?
The IUPAC name of 2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline (CID 62761938) is 2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline.
What is the SMILES notation for 2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline?
The canonical SMILES for 2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline is Clc1cc(I)ccc1NCc1cnc[nH]1.
What is the InChIKey of 2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline?
The InChIKey is DOJMZMCOSRXGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClIN3/c11-9-3-7(12)1-2-10(9)14-5-8-4-13-6-15-8/h1-4,6,14H,5H2,(H,13,15).
What are the key properties of 2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline?
2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline has a molecular weight of 333.56 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline is sourced from PubChem (CID 62761938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).