aniline;4,5-dihydro-1H-imidazole

C9H13N3 — CID 159427838

IUPACaniline;4,5-dihydro-1H-imidazole
SMILESC1=NCCN1.Nc1ccccc1
InChIInChI=1S/C6H7N.C3H6N2/c7-6-4-2-1-3-5-6;1-2-5-3-4-1/h1-5H,7H2;3H,1-2H2,(H,4,5)
InChIKeyLQPCFHSPRGQEHT-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.89
Rot. Bonds

About aniline;4,5-dihydro-1H-imidazole

aniline;4,5-dihydro-1H-imidazole (PubChem CID 159427838) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is aniline;4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Nameaniline;4,5-dihydro-1H-imidazole
PubChem CID159427838
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Nameaniline;4,5-dihydro-1H-imidazole
SMILESC1=NCCN1.Nc1ccccc1
InChIInChI=1S/C6H7N.C3H6N2/c7-6-4-2-1-3-5-6;1-2-5-3-4-1/h1-5H,7H2;3H,1-2H2,(H,4,5)
InChIKeyLQPCFHSPRGQEHT-UHFFFAOYSA-N
XLogP0.89
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;4,5-dihydro-1H-imidazole?
The IUPAC name of aniline;4,5-dihydro-1H-imidazole (CID 159427838) is aniline;4,5-dihydro-1H-imidazole.
What is the SMILES notation for aniline;4,5-dihydro-1H-imidazole?
The canonical SMILES for aniline;4,5-dihydro-1H-imidazole is C1=NCCN1.Nc1ccccc1.
What is the InChIKey of aniline;4,5-dihydro-1H-imidazole?
The InChIKey is LQPCFHSPRGQEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C3H6N2/c7-6-4-2-1-3-5-6;1-2-5-3-4-1/h1-5H,7H2;3H,1-2H2,(H,4,5).
What are the key properties of aniline;4,5-dihydro-1H-imidazole?
aniline;4,5-dihydro-1H-imidazole has a molecular weight of 163.22 g/mol, XLogP of 0.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;4,5-dihydro-1H-imidazole is sourced from PubChem (CID 159427838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).