2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole

C12H21ClN2 — CID 114532702

IUPAC2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole
SMILESCCCC(C)(CCl)CCc1nccn1C
InChIInChI=1S/C12H21ClN2/c1-4-6-12(2,10-13)7-5-11-14-8-9-15(11)3/h8-9H,4-7,10H2,1-3H3
InChIKeyQACADAPHBKJGSK-UHFFFAOYSA-N
MW228.77 g/mol
LogP3.40
Rot. Bonds6

About 2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole

2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole (PubChem CID 114532702) has the molecular formula C12H21ClN2 and a molecular weight of 228.77 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole
PubChem CID114532702
Molecular FormulaC12H21ClN2
Molecular Weight228.77 g/mol
Exact Mass228.14
IUPAC Name2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole
SMILESCCCC(C)(CCl)CCc1nccn1C
InChIInChI=1S/C12H21ClN2/c1-4-6-12(2,10-13)7-5-11-14-8-9-15(11)3/h8-9H,4-7,10H2,1-3H3
InChIKeyQACADAPHBKJGSK-UHFFFAOYSA-N
XLogP3.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
CID 114531438
2-[3,3-bis(chloromethyl)pentyl]-1-methylimidazole
CID 114532819
azane;1-methyl-2-propylimidazole
CID 174525892
3-ethyl-1-(1-methylimidazol-2-yl)pentan-3-amine
CID 114529364
4-[(1-methylimidazol-2-yl)methyl]heptan-4-ol
CID 114865873
methanamine;1-methyl-2-propylimidazole
CID 164902083
1-chloro-3-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-3-amine
CID 106167285
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
1-methyl-2-nonylimidazole
CID 67393993
1-methyl-2-pentadecylimidazole
CID 68899434
2-butyl-1-methylimidazole;propan-2-ol;hydrochloride
CID 175427574
1-(1-methylimidazol-2-yl)heptane-3,4-diol
CID 103455046

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole?
The IUPAC name of 2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole (CID 114532702) is 2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole.
What is the SMILES notation for 2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole?
The canonical SMILES for 2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole is CCCC(C)(CCl)CCc1nccn1C.
What is the InChIKey of 2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole?
The InChIKey is QACADAPHBKJGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2/c1-4-6-12(2,10-13)7-5-11-14-8-9-15(11)3/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole?
2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole has a molecular weight of 228.77 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-3-methylhexyl]-1-methylimidazole is sourced from PubChem (CID 114532702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).