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

C12H18BrNO — CID 114525428

IUPAC3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine
SMILESCc1cc(Br)ccc1OCCCN(C)C
InChIInChI=1S/C12H18BrNO/c1-10-9-11(13)5-6-12(10)15-8-4-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyKTJZGGACUXUIDA-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.09
Rot. Bonds5

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

3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine (PubChem CID 114525428) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine
PubChem CID114525428
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine
SMILESCc1cc(Br)ccc1OCCCN(C)C
InChIInChI=1S/C12H18BrNO/c1-10-9-11(13)5-6-12(10)15-8-4-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyKTJZGGACUXUIDA-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine (CID 114525428) is 3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine is Cc1cc(Br)ccc1OCCCN(C)C.
What is the InChIKey of 3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine?
The InChIKey is KTJZGGACUXUIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-10-9-11(13)5-6-12(10)15-8-4-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine?
3-(4-bromo-2-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-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 114525428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).