2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine

C18H30BrNO2 — CID 3066318

IUPAC2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine
SMILESCCCCCOc1ccc(Br)cc1COCCN(CC)CC
InChIInChI=1S/C18H30BrNO2/c1-4-7-8-12-22-18-10-9-17(19)14-16(18)15-21-13-11-20(5-2)6-3/h9-10,14H,4-8,11-13,15H2,1-3H3
InChIKeyOKLNKVUJLBLOSU-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.88
Rot. Bonds12

About 2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine

2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine (PubChem CID 3066318) has the molecular formula C18H30BrNO2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine
PubChem CID3066318
Molecular FormulaC18H30BrNO2
Molecular Weight372.35 g/mol
Exact Mass371.15
IUPAC Name2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine
SMILESCCCCCOc1ccc(Br)cc1COCCN(CC)CC
InChIInChI=1S/C18H30BrNO2/c1-4-7-8-12-22-18-10-9-17(19)14-16(18)15-21-13-11-20(5-2)6-3/h9-10,14H,4-8,11-13,15H2,1-3H3
InChIKeyOKLNKVUJLBLOSU-UHFFFAOYSA-N
XLogP4.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 2923008
CID 2923008
CID 423953
CID 423953
CID 2297511
CID 2297511
CID 2961128
CID 2961128
CID 16682467
CID 16682467
CID 24847280
CID 24847280
CID 91407
CID 91407
CID 803031
CID 803031
CID 2182044
CID 2182044
CID 2924028
CID 2924028
CID 2936181
CID 2936181
CID 803223
CID 803223

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine?
The IUPAC name of 2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine (CID 3066318) is 2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine is CCCCCOc1ccc(Br)cc1COCCN(CC)CC.
What is the InChIKey of 2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine?
The InChIKey is OKLNKVUJLBLOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO2/c1-4-7-8-12-22-18-10-9-17(19)14-16(18)15-21-13-11-20(5-2)6-3/h9-10,14H,4-8,11-13,15H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine?
2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine has a molecular weight of 372.35 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pentoxyphenyl)methoxy]-N,N-diethylethanamine is sourced from PubChem (CID 3066318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).