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

C13H15ClFN3 — CID 62538462

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine
SMILESCc1nccn1CCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-10-17-5-7-18(10)6-4-16-9-11-2-3-13(15)12(14)8-11/h2-3,5,7-8,16H,4,6,9H2,1H3
InChIKeyAUFWZPAEZUDOEN-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.77
Rot. Bonds5

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

N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine (PubChem CID 62538462) 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-(2-methylimidazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine
PubChem CID62538462
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine
SMILESCc1nccn1CCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-10-17-5-7-18(10)6-4-16-9-11-2-3-13(15)12(14)8-11/h2-3,5,7-8,16H,4,6,9H2,1H3
InChIKeyAUFWZPAEZUDOEN-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine
CID 19429371
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 81146312
4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol
CID 114331892
N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 103038794
N-[(3-chloro-4-fluorophenyl)methyl]-1-ethylimidazol-2-amine
CID 62539605
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
2-(2-methylimidazol-1-yl)-N-(1,2-oxazol-5-ylmethyl)ethanamine
CID 106417768
4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 65025844
N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane
CID 144872416
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine (CID 62538462) is N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine is Cc1nccn1CCNCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine?
The InChIKey is AUFWZPAEZUDOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-10-17-5-7-18(10)6-4-16-9-11-2-3-13(15)12(14)8-11/h2-3,5,7-8,16H,4,6,9H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine?
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine has a molecular weight of 267.74 g/mol, XLogP of 2.77, 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-(2-methylimidazol-1-yl)ethanamine is sourced from PubChem (CID 62538462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).