2-(chloromethyl)-1-(4-phenylbutyl)imidazole

C14H17ClN2 — CID 114334337

IUPAC2-(chloromethyl)-1-(4-phenylbutyl)imidazole
SMILESClCc1nccn1CCCCc1ccccc1
InChIInChI=1S/C14H17ClN2/c15-12-14-16-9-11-17(14)10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9,11H,4-5,8,10,12H2
InChIKeyRMKCMPSPCSZWDP-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.64
Rot. Bonds6

About 2-(chloromethyl)-1-(4-phenylbutyl)imidazole

2-(chloromethyl)-1-(4-phenylbutyl)imidazole (PubChem CID 114334337) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-phenylbutyl)imidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-phenylbutyl)imidazole
PubChem CID114334337
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name2-(chloromethyl)-1-(4-phenylbutyl)imidazole
SMILESClCc1nccn1CCCCc1ccccc1
InChIInChI=1S/C14H17ClN2/c15-12-14-16-9-11-17(14)10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9,11H,4-5,8,10,12H2
InChIKeyRMKCMPSPCSZWDP-UHFFFAOYSA-N
XLogP3.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-phenylethyl)imidazol-1-yl]propan-1-amine
CID 57082680
2-methyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]propan-2-amine
CID 62221649
2-(chloromethyl)-1-pentylimidazole;hydrochloride
CID 22938760
N-methyl-3-[2-(2-phenylethyl)imidazol-1-yl]propan-1-amine
CID 82558274
2-[2-(2-phenylethyl)imidazol-1-yl]ethanamine
CID 82558268
N-methyl-1-(3-phenylpropyl)imidazol-2-amine
CID 106563175
N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]pyrrolidine-1-carboxamide
CID 71975541
2-(chloromethyl)-1-[2-(4-nitrophenyl)ethyl]imidazole
CID 62223074
1-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 71923566
2-amino-2-methyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]propanamide;dihydrochloride
CID 119898590
1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine
CID 111911648
1-benzyl-2-octylimidazole
CID 70491727

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4-phenylbutyl)imidazole?
The IUPAC name of 2-(chloromethyl)-1-(4-phenylbutyl)imidazole (CID 114334337) is 2-(chloromethyl)-1-(4-phenylbutyl)imidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(4-phenylbutyl)imidazole?
The canonical SMILES for 2-(chloromethyl)-1-(4-phenylbutyl)imidazole is ClCc1nccn1CCCCc1ccccc1.
What is the InChIKey of 2-(chloromethyl)-1-(4-phenylbutyl)imidazole?
The InChIKey is RMKCMPSPCSZWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c15-12-14-16-9-11-17(14)10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9,11H,4-5,8,10,12H2.
What are the key properties of 2-(chloromethyl)-1-(4-phenylbutyl)imidazole?
2-(chloromethyl)-1-(4-phenylbutyl)imidazole has a molecular weight of 248.76 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-phenylbutyl)imidazole is sourced from PubChem (CID 114334337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).