N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

C13H15ClFN3 — CID 81146312

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-18-7-6-17-13(18)4-5-16-9-10-2-3-12(15)11(14)8-10/h2-3,6-8,16H,4-5,9H2,1H3
InChIKeyUKEUWMATEHCCMB-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.54
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (PubChem CID 81146312) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
PubChem CID81146312
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-18-7-6-17-13(18)4-5-16-9-10-2-3-12(15)11(14)8-10/h2-3,6-8,16H,4-5,9H2,1H3
InChIKeyUKEUWMATEHCCMB-UHFFFAOYSA-N
XLogP2.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine
CID 62538462
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257
N-[[4-(difluoromethyl)phenyl]methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 115523870
2-(1-methylimidazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437741
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 61211853
2-(2,4-dichlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 43088170
2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 61214878
N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 103038794
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61212601
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 78960476

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (CID 81146312) is N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is Cn1ccnc1CCNCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The InChIKey is UKEUWMATEHCCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-18-7-6-17-13(18)4-5-16-9-10-2-3-12(15)11(14)8-10/h2-3,6-8,16H,4-5,9H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine has a molecular weight of 267.74 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is sourced from PubChem (CID 81146312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).