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

C12H18BrNO — CID 2184957

IUPAC3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine
SMILESCc1ccc(OCCCN(C)C)c(Br)c1
InChIInChI=1S/C12H18BrNO/c1-10-5-6-12(11(13)9-10)15-8-4-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyVBHISHATJKYSOP-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.09
Rot. Bonds5

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

3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine (PubChem CID 2184957) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine
PubChem CID2184957
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine
SMILESCc1ccc(OCCCN(C)C)c(Br)c1
InChIInChI=1S/C12H18BrNO/c1-10-5-6-12(11(13)9-10)15-8-4-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyVBHISHATJKYSOP-UHFFFAOYSA-N
XLogP3.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.09
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
3-Bromo-4-methoxyphenylacetonitrile
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2-(2-Bromophenoxy)-N,N-dimethylethanamine
CID 888311
1-(3-Bromo-4-methoxybenzyl)azepane
CID 764598
Purpurealidin E
CID 10643471
N-benzyl-3-(2-bromophenoxy)-N-methyl-1-propanamine
CID 2184268
3-(2-bromo-4-methylphenoxy)-N,N-diethyl-1-propanamine
CID 2297511
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine (CID 2184957) is 3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine is Cc1ccc(OCCCN(C)C)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine?
The InChIKey is VBHISHATJKYSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-10-5-6-12(11(13)9-10)15-8-4-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine?
3-(2-bromo-4-methylphenoxy)-N,N-dimethylpropan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.09, 5 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-dimethylpropan-1-amine is sourced from PubChem (CID 2184957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).