3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine

C12H17BrClNO2 — CID 2581979

IUPAC3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO2/c1-16-8-6-15-5-2-7-17-12-4-3-10(14)9-11(12)13/h3-4,9,15H,2,5-8H2,1H3
InChIKeyOLLBFDSRVPNSDT-UHFFFAOYSA-N
MW322.63 g/mol
LogP3.11
Rot. Bonds8

About 3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine

3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine (PubChem CID 2581979) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
PubChem CID2581979
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Name3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO2/c1-16-8-6-15-5-2-7-17-12-4-3-10(14)9-11(12)13/h3-4,9,15H,2,5-8H2,1H3
InChIKeyOLLBFDSRVPNSDT-UHFFFAOYSA-N
XLogP3.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2299839
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2296576
2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
CID 2300001
N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107987659
3-(4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 60683339
3-(2,6-dibromophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62599508
3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid
CID 2924165
N-[2-(4-bromo-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 62598740
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
4-(2,5-dichlorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 65302872

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine (CID 2581979) is 3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine is COCCNCCCOc1ccc(Cl)cc1Br.
What is the InChIKey of 3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is OLLBFDSRVPNSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO2/c1-16-8-6-15-5-2-7-17-12-4-3-10(14)9-11(12)13/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of 3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine?
3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 322.63 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 2581979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).