6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol

C16H22BrNO2 — CID 103924218

IUPAC6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
SMILESC#CCOc1ccc(Br)cc1CNCCCCCCO
InChIInChI=1S/C16H22BrNO2/c1-2-11-20-16-8-7-15(17)12-14(16)13-18-9-5-3-4-6-10-19/h1,7-8,12,18-19H,3-6,9-11,13H2
InChIKeyKREYIBDIGYSUEX-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.10
Rot. Bonds10

About 6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol

6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol (PubChem CID 103924218) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol.

Molecular Properties

Compound Name6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
PubChem CID103924218
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
SMILESC#CCOc1ccc(Br)cc1CNCCCCCCO
InChIInChI=1S/C16H22BrNO2/c1-2-11-20-16-8-7-15(17)12-14(16)13-18-9-5-3-4-6-10-19/h1,7-8,12,18-19H,3-6,9-11,13H2
InChIKeyKREYIBDIGYSUEX-UHFFFAOYSA-N
XLogP3.10
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639384
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide
CID 119111453
N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 122176993
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
CID 104980972
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731414
3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270843

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol?
The IUPAC name of 6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol (CID 103924218) is 6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol.
What is the SMILES notation for 6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol?
The canonical SMILES for 6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol is C#CCOc1ccc(Br)cc1CNCCCCCCO.
What is the InChIKey of 6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol?
The InChIKey is KREYIBDIGYSUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-11-20-16-8-7-15(17)12-14(16)13-18-9-5-3-4-6-10-19/h1,7-8,12,18-19H,3-6,9-11,13H2.
What are the key properties of 6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol?
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol has a molecular weight of 340.26 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol is sourced from PubChem (CID 103924218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).