N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine

C16H17BrClNO — CID 66160166

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C16H17BrClNO/c1-12-3-2-4-15(9-12)20-8-7-19-11-13-10-14(18)5-6-16(13)17/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyUWDFWTODEREXDA-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.58
Rot. Bonds6

About N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine

N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine (PubChem CID 66160166) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
PubChem CID66160166
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C16H17BrClNO/c1-12-3-2-4-15(9-12)20-8-7-19-11-13-10-14(18)5-6-16(13)17/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyUWDFWTODEREXDA-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 60659093
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 115982826
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102615600
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102835122
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
2-bromo-4-chloro-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 103763433
N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 112582261
5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82095969
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 104878449
2-(4-chloro-2-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 100547759
N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine
CID 82097799

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine (CID 66160166) is N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine is Cc1cccc(OCCNCc2cc(Cl)ccc2Br)c1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The InChIKey is UWDFWTODEREXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-12-3-2-4-15(9-12)20-8-7-19-11-13-10-14(18)5-6-16(13)17/h2-6,9-10,19H,7-8,11H2,1H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine has a molecular weight of 354.68 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine is sourced from PubChem (CID 66160166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).