5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol

C13H20BrNO3 — CID 55053052

IUPAC5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
SMILESCOc1cc(CN)cc(Br)c1OCCCCCO
InChIInChI=1S/C13H20BrNO3/c1-17-12-8-10(9-15)7-11(14)13(12)18-6-4-2-3-5-16/h7-8,16H,2-6,9,15H2,1H3
InChIKeyQKZGZPBMBXLIAW-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.46
Rot. Bonds8

About 5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol

5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol (PubChem CID 55053052) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol.

Molecular Properties

Compound Name5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
PubChem CID55053052
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
SMILESCOc1cc(CN)cc(Br)c1OCCCCCO
InChIInChI=1S/C13H20BrNO3/c1-17-12-8-10(9-15)7-11(14)13(12)18-6-4-2-3-5-16/h7-8,16H,2-6,9,15H2,1H3
InChIKeyQKZGZPBMBXLIAW-UHFFFAOYSA-N
XLogP2.46
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
6-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702470
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N,N-diethylethanamine
CID 43622229
[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
CID 43622210
[3,5-dimethoxy-4-(4-methoxybutoxy)phenyl]methanamine
CID 104646966
[3-bromo-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60889264
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
CID 81114019
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966057
[3-bromo-5-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methanamine
CID 63776382

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol?
The IUPAC name of 5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol (CID 55053052) is 5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol.
What is the SMILES notation for 5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol?
The canonical SMILES for 5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol is COc1cc(CN)cc(Br)c1OCCCCCO.
What is the InChIKey of 5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol?
The InChIKey is QKZGZPBMBXLIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-17-12-8-10(9-15)7-11(14)13(12)18-6-4-2-3-5-16/h7-8,16H,2-6,9,15H2,1H3.
What are the key properties of 5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol?
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol has a molecular weight of 318.21 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol is sourced from PubChem (CID 55053052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).