6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol

C17H28BrNO2 — CID 107702759

IUPAC6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
SMILESCC(C)(C)NCc1cc(OCCCCCCO)ccc1Br
InChIInChI=1S/C17H28BrNO2/c1-17(2,3)19-13-14-12-15(8-9-16(14)18)21-11-7-5-4-6-10-20/h8-9,12,19-20H,4-7,10-11,13H2,1-3H3
InChIKeyMVJMBVATGLSIBK-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.27
Rot. Bonds9

About 6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol

6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol (PubChem CID 107702759) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol.

Molecular Properties

Compound Name6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
PubChem CID107702759
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Name6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
SMILESCC(C)(C)NCc1cc(OCCCCCCO)ccc1Br
InChIInChI=1S/C17H28BrNO2/c1-17(2,3)19-13-14-12-15(8-9-16(14)18)21-11-7-5-4-6-10-20/h8-9,12,19-20H,4-7,10-11,13H2,1-3H3
InChIKeyMVJMBVATGLSIBK-UHFFFAOYSA-N
XLogP4.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.27
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-(4-bromo-3-ethylphenoxy)hexan-1-ol
CID 166107935
5-[4-[(tert-butylamino)methyl]phenoxy]pentan-1-ol
CID 63062040
N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615156
6-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
CID 107702576
4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol
CID 107743612
2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852401
4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butan-1-ol
CID 63326937
11-[6-(11-hydroxyundecoxy)naphthalen-2-yl]oxyundecan-1-ol
CID 86182037
1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471700
4-(3-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 83234495
11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol
CID 102322875
1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 104648132

Frequently Asked Questions

What is the IUPAC name of 6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol?
The IUPAC name of 6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol (CID 107702759) is 6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol.
What is the SMILES notation for 6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol?
The canonical SMILES for 6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol is CC(C)(C)NCc1cc(OCCCCCCO)ccc1Br.
What is the InChIKey of 6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol?
The InChIKey is MVJMBVATGLSIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-17(2,3)19-13-14-12-15(8-9-16(14)18)21-11-7-5-4-6-10-20/h8-9,12,19-20H,4-7,10-11,13H2,1-3H3.
What are the key properties of 6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol?
6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol has a molecular weight of 358.32 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol is sourced from PubChem (CID 107702759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).