N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

C13H15BrClN3 — CID 83235355

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H15BrClN3/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
InChIKeyXSKYLINMVRJNTR-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.17
Rot. Bonds5

About N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (PubChem CID 83235355) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
PubChem CID83235355
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H15BrClN3/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
InChIKeyXSKYLINMVRJNTR-UHFFFAOYSA-N
XLogP3.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.17
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-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 81146312
2-[(3-bromo-4-chlorophenyl)methyl]-1-methylimidazole
CID 82561964
N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61212034
N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527207
2-(1-methylimidazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437741
2-bromo-6-methoxy-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenol
CID 61214585
N-[[4-(difluoromethyl)phenyl]methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 115523870
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 61211853
N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline
CID 61214429
2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 61214878
1-(4-bromo-3-methylphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 66472439
2-(1-methylimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 61214868

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (CID 83235355) is N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is Cn1ccnc1CCNCc1ccc(Cl)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The InChIKey is XSKYLINMVRJNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/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-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine has a molecular weight of 328.64 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is sourced from PubChem (CID 83235355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).