1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride

C11H14ClN5 — CID 45261820

IUPAC1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride
SMILESC/N=C(\N)Nc1ccc(-c2cnc[nH]2)cc1.Cl
InChIInChI=1S/C11H13N5.ClH/c1-13-11(12)16-9-4-2-8(3-5-9)10-6-14-7-15-10;/h2-7H,1H3,(H,14,15)(H3,12,13,16);1H
InChIKeyMHSMGHIAMLXNCL-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.85
Rot. Bonds2

About 1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride

1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride (PubChem CID 45261820) has the molecular formula C11H14ClN5 and a molecular weight of 251.72 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride
PubChem CID45261820
Molecular FormulaC11H14ClN5
Molecular Weight251.72 g/mol
Exact Mass251.09
IUPAC Name1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride
SMILESC/N=C(\N)Nc1ccc(-c2cnc[nH]2)cc1.Cl
InChIInChI=1S/C11H13N5.ClH/c1-13-11(12)16-9-4-2-8(3-5-9)10-6-14-7-15-10;/h2-7H,1H3,(H,14,15)(H3,12,13,16);1H
InChIKeyMHSMGHIAMLXNCL-UHFFFAOYSA-N
XLogP1.85
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride?
The IUPAC name of 1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride (CID 45261820) is 1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride.
What is the SMILES notation for 1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride?
The canonical SMILES for 1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride is C/N=C(\N)Nc1ccc(-c2cnc[nH]2)cc1.Cl.
What is the InChIKey of 1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride?
The InChIKey is MHSMGHIAMLXNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5.ClH/c1-13-11(12)16-9-4-2-8(3-5-9)10-6-14-7-15-10;/h2-7H,1H3,(H,14,15)(H3,12,13,16);1H.
What are the key properties of 1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride?
1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride has a molecular weight of 251.72 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-imidazol-5-yl)phenyl]-2-methylguanidine;hydrochloride is sourced from PubChem (CID 45261820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).