6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol

C16H26BrNO2 — CID 107702494

IUPAC6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
SMILESCC(C)NCc1cccc(Br)c1OCCCCCCO
InChIInChI=1S/C16H26BrNO2/c1-13(2)18-12-14-8-7-9-15(17)16(14)20-11-6-4-3-5-10-19/h7-9,13,18-19H,3-6,10-12H2,1-2H3
InChIKeyQDNGBMCTRQRLPH-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.88
Rot. Bonds10

About 6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol

6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol (PubChem CID 107702494) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol.

Molecular Properties

Compound Name6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
PubChem CID107702494
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
SMILESCC(C)NCc1cccc(Br)c1OCCCCCCO
InChIInChI=1S/C16H26BrNO2/c1-13(2)18-12-14-8-7-9-15(17)16(14)20-11-6-4-3-5-10-19/h7-9,13,18-19H,3-6,10-12H2,1-2H3
InChIKeyQDNGBMCTRQRLPH-UHFFFAOYSA-N
XLogP3.88
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.88
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

2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
6-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702816
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine
CID 107006128
5-[2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol
CID 62228603
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 61483984
5-[2-(aminomethyl)-6-bromophenoxy]pentan-1-ol
CID 62228230
N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 61390455
N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine
CID 61494565

Frequently Asked Questions

What is the IUPAC name of 6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol?
The IUPAC name of 6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol (CID 107702494) is 6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol.
What is the SMILES notation for 6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol?
The canonical SMILES for 6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol is CC(C)NCc1cccc(Br)c1OCCCCCCO.
What is the InChIKey of 6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol?
The InChIKey is QDNGBMCTRQRLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-13(2)18-12-14-8-7-9-15(17)16(14)20-11-6-4-3-5-10-19/h7-9,13,18-19H,3-6,10-12H2,1-2H3.
What are the key properties of 6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol?
6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol has a molecular weight of 344.29 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol is sourced from PubChem (CID 107702494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).