5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol

C14H22BrNO2 — CID 114216751

IUPAC5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
SMILESCNC(C)c1ccc(OCCCCCO)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-11(16-2)12-6-7-14(13(15)10-12)18-9-5-3-4-8-17/h6-7,10-11,16-17H,3-5,8-9H2,1-2H3
InChIKeyXQIOGJYWRGUHNC-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.27
Rot. Bonds8

About 5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol

5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol (PubChem CID 114216751) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol.

Molecular Properties

Compound Name5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
PubChem CID114216751
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
SMILESCNC(C)c1ccc(OCCCCCO)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-11(16-2)12-6-7-14(13(15)10-12)18-9-5-3-4-8-17/h6-7,10-11,16-17H,3-5,8-9H2,1-2H3
InChIKeyXQIOGJYWRGUHNC-UHFFFAOYSA-N
XLogP3.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-chloro-4-[1-(methylamino)ethyl]phenoxy]hexan-1-ol
CID 107702855
5-[2-methoxy-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 62228216
6-[2-methoxy-4-[1-(methylamino)ethyl]phenoxy]hexan-1-ol
CID 107702400
1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine
CID 62912403
1-[3-bromo-4-(2-propoxyethoxy)phenyl]-N-methylethanamine
CID 55233854
5-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 102947337
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
1-(3-chloro-4-hexoxyphenyl)-N-methylethanamine
CID 55222844
2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol
CID 107709122
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol
CID 62393180
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol?
The IUPAC name of 5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol (CID 114216751) is 5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol.
What is the SMILES notation for 5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol?
The canonical SMILES for 5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol is CNC(C)c1ccc(OCCCCCO)c(Br)c1.
What is the InChIKey of 5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol?
The InChIKey is XQIOGJYWRGUHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-11(16-2)12-6-7-14(13(15)10-12)18-9-5-3-4-8-17/h6-7,10-11,16-17H,3-5,8-9H2,1-2H3.
What are the key properties of 5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol?
5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol has a molecular weight of 316.24 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol is sourced from PubChem (CID 114216751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).