N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine

C16H18BrNO — CID 2181552

IUPACN-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
SMILESCc1cc(Br)ccc1OCCNCc1ccccc1
InChIInChI=1S/C16H18BrNO/c1-13-11-15(17)7-8-16(13)19-10-9-18-12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3
InChIKeyHYOYFRGAFYROPQ-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.93
Rot. Bonds6

About N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine

N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine (PubChem CID 2181552) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
PubChem CID2181552
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC NameN-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
SMILESCc1cc(Br)ccc1OCCNCc1ccccc1
InChIInChI=1S/C16H18BrNO/c1-13-11-15(17)7-8-16(13)19-10-9-18-12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3
InChIKeyHYOYFRGAFYROPQ-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.93
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-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
CID 115402837
N-[2-(4-bromo-2-methylphenoxy)ethyl]aniline
CID 63214405
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63517078
N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175
2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55162497
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
CID 63517402
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
CID 114907120
N-benzyl-2-(2-propoxyphenoxy)ethanamine
CID 62573087
N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine
CID 63214231
3-(4-bromo-2-methylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63217089

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine?
The IUPAC name of N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine (CID 2181552) is N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine.
What is the SMILES notation for N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine?
The canonical SMILES for N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine is Cc1cc(Br)ccc1OCCNCc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine?
The InChIKey is HYOYFRGAFYROPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-13-11-15(17)7-8-16(13)19-10-9-18-12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3.
What are the key properties of N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine?
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine has a molecular weight of 320.23 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine is sourced from PubChem (CID 2181552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).