3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine

C14H22BrNO — CID 2297511

IUPAC3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-4-16(5-2)9-6-10-17-14-8-7-12(3)11-13(14)15/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyPMMVYKPNUAQVQH-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.87
Rot. Bonds7

About 3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine

3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine (PubChem CID 2297511) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine
PubChem CID2297511
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-4-16(5-2)9-6-10-17-14-8-7-12(3)11-13(14)15/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyPMMVYKPNUAQVQH-UHFFFAOYSA-N
XLogP3.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Aplysamine-1
CID 362025
2-Bromo-4-methylanisole
CID 89143
1-(3-Bromo-4-methoxybenzyl)azepane
CID 764598
3-(2-bromo-4-methylphenoxy)-N,N-dimethyl-1-propanamine
CID 2184957
Purpurealidin E
CID 10643471
2-(2-Bromo-4-methylphenoxy)-1-(piperidin-1-yl)ethanone
CID 795328
N-benzyl-3-(2-bromophenoxy)-N-methyl-1-propanamine
CID 2184268
N-{2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl}-3-methoxy-1-propanamine
CID 2297958
3-(2-bromo-4-methylphenoxy)-N-(2-methoxyethyl)-1-propanamine
CID 2298401
1-[4-(2-Bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine
CID 2426187
1-[4-(2-Bromophenoxy)butyl]-4-methylpiperidine
CID 2888107
3-(2,6-dibromo-4-((dimethylamino)methyl)phenoxy)-N,N-dimethylpropan-1-amine
CID 44407728

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine (CID 2297511) is 3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine?
The InChIKey is PMMVYKPNUAQVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-4-16(5-2)9-6-10-17-14-8-7-12(3)11-13(14)15/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of 3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine?
3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine has a molecular weight of 300.24 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenoxy)-N,N-diethylpropan-1-amine is sourced from PubChem (CID 2297511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).