chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine

C14H23ClN3+ — CID 145067976

IUPACchloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine
SMILESCC.CCl.C[n+]1ccn(-c2ccc(CN)cc2)c1
InChIInChI=1S/C11H14N3.C2H6.CH3Cl/c1-13-6-7-14(9-13)11-4-2-10(8-12)3-5-11;2*1-2/h2-7,9H,8,12H2,1H3;1-2H3;1H3/q+1;;
InChIKeyGIRBVXUMNHZQJN-UHFFFAOYSA-N
MW268.81 g/mol
LogP2.64
Rot. Bonds2

About chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine

chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine (PubChem CID 145067976) has the molecular formula C14H23ClN3+ and a molecular weight of 268.81 g/mol. Its IUPAC name is chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine.

Molecular Properties

Compound Namechloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine
PubChem CID145067976
Molecular FormulaC14H23ClN3+
Molecular Weight268.81 g/mol
Exact Mass268.16
IUPAC Namechloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine
SMILESCC.CCl.C[n+]1ccn(-c2ccc(CN)cc2)c1
InChIInChI=1S/C11H14N3.C2H6.CH3Cl/c1-13-6-7-14(9-13)11-4-2-10(8-12)3-5-11;2*1-2/h2-7,9H,8,12H2,1H3;1-2H3;1H3/q+1;;
InChIKeyGIRBVXUMNHZQJN-UHFFFAOYSA-N
XLogP2.64
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine?
The IUPAC name of chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine (CID 145067976) is chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine.
What is the SMILES notation for chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine?
The canonical SMILES for chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine is CC.CCl.C[n+]1ccn(-c2ccc(CN)cc2)c1.
What is the InChIKey of chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine?
The InChIKey is GIRBVXUMNHZQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3.C2H6.CH3Cl/c1-13-6-7-14(9-13)11-4-2-10(8-12)3-5-11;2*1-2/h2-7,9H,8,12H2,1H3;1-2H3;1H3/q+1;;.
What are the key properties of chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine?
chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine has a molecular weight of 268.81 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine is sourced from PubChem (CID 145067976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).