2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine

C13H20BrNO2 — CID 80690277

IUPAC2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
SMILESCOCC(Br)CN(C)CCOc1ccccc1
InChIInChI=1S/C13H20BrNO2/c1-15(10-12(14)11-16-2)8-9-17-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyAEMFYUIFNNSZBV-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.41
Rot. Bonds8

About 2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine

2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine (PubChem CID 80690277) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine.

Molecular Properties

Compound Name2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
PubChem CID80690277
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
SMILESCOCC(Br)CN(C)CCOc1ccccc1
InChIInChI=1S/C13H20BrNO2/c1-15(10-12(14)11-16-2)8-9-17-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyAEMFYUIFNNSZBV-UHFFFAOYSA-N
XLogP2.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-5-methoxypentoxy)benzene
CID 62320030
3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
CID 87013054
2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine
CID 80666794
2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690713
N'-hydroxy-2-methyl-3-[methyl(2-phenoxyethyl)amino]propanimidamide
CID 76914446
1-[2-(4-aminophenoxy)ethyl-methylamino]-3-methoxypropan-2-ol
CID 54994996
N-(2-bromo-3-methoxypropyl)-N,4-dimethylpentan-1-amine
CID 83168230
1-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 18278682
N-(3-bromo-4-methoxybutyl)-3-phenoxypropanamide
CID 114163410
2-[methyl(2-phenoxyethyl)amino]acetic acid;hydrochloride
CID 170904752
1-[methyl(3-phenoxypropyl)amino]butan-2-ol
CID 142108769
(1S)-2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-phenylethanol
CID 2106515

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine?
The IUPAC name of 2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine (CID 80690277) is 2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine.
What is the SMILES notation for 2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine?
The canonical SMILES for 2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine is COCC(Br)CN(C)CCOc1ccccc1.
What is the InChIKey of 2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine?
The InChIKey is AEMFYUIFNNSZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-15(10-12(14)11-16-2)8-9-17-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine?
2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine has a molecular weight of 302.21 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine is sourced from PubChem (CID 80690277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).