2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride

C10H13Cl2N3 — CID 28098

IUPAC2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride
SMILESNc1cccc(CC2=NCC[NH2+]2)c1Cl.[Cl-]
InChIInChI=1S/C10H12ClN3.ClH/c11-10-7(2-1-3-8(10)12)6-9-13-4-5-14-9;/h1-3H,4-6,12H2,(H,13,14);1H
InChIKeyUVBMLGHVEIOYHO-UHFFFAOYSA-N
MW246.14 g/mol
LogP-2.56
Rot. Bonds2

About 2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride

2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride (PubChem CID 28098) has the molecular formula C10H13Cl2N3 and a molecular weight of 246.14 g/mol. Its IUPAC name is 2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride.

Molecular Properties

Compound Name2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride
PubChem CID28098
Molecular FormulaC10H13Cl2N3
Molecular Weight246.14 g/mol
Exact Mass245.05
IUPAC Name2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride
SMILESNc1cccc(CC2=NCC[NH2+]2)c1Cl.[Cl-]
InChIInChI=1S/C10H12ClN3.ClH/c11-10-7(2-1-3-8(10)12)6-9-13-4-5-14-9;/h1-3H,4-6,12H2,(H,13,14);1H
InChIKeyUVBMLGHVEIOYHO-UHFFFAOYSA-N
XLogP-2.56
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 5-2.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride?
The IUPAC name of 2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride (CID 28098) is 2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride.
What is the SMILES notation for 2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride?
The canonical SMILES for 2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride is Nc1cccc(CC2=NCC[NH2+]2)c1Cl.[Cl-].
What is the InChIKey of 2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride?
The InChIKey is UVBMLGHVEIOYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3.ClH/c11-10-7(2-1-3-8(10)12)6-9-13-4-5-14-9;/h1-3H,4-6,12H2,(H,13,14);1H.
What are the key properties of 2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride?
2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride has a molecular weight of 246.14 g/mol, XLogP of -2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline chloride is sourced from PubChem (CID 28098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).