2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol

C14H22Br2N2O — CID 70614383

IUPAC2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol
SMILESCCCCCC(N)(CCN)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H22Br2N2O/c1-2-3-4-5-14(18,6-7-17)10-8-11(15)13(19)12(16)9-10/h8-9,19H,2-7,17-18H2,1H3
InChIKeyLKGWNARCKAJJDC-UHFFFAOYSA-N
MW394.15 g/mol
LogP4.00
Rot. Bonds7

About 2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol

2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol (PubChem CID 70614383) has the molecular formula C14H22Br2N2O and a molecular weight of 394.15 g/mol. Its IUPAC name is 2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol.

Molecular Properties

Compound Name2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol
PubChem CID70614383
Molecular FormulaC14H22Br2N2O
Molecular Weight394.15 g/mol
Exact Mass392.01
IUPAC Name2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol
SMILESCCCCCC(N)(CCN)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H22Br2N2O/c1-2-3-4-5-14(18,6-7-17)10-8-11(15)13(19)12(16)9-10/h8-9,19H,2-7,17-18H2,1H3
InChIKeyLKGWNARCKAJJDC-UHFFFAOYSA-N
XLogP4.00
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.15
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
CID 139775343
2,6-bis(7-aminotridecan-7-yl)phenol
CID 20545732
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;propane
CID 161440425
4-[(1R)-1-aminohexyl]-2,6-dibromophenol;hydrochloride
CID 171199992
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine)
CID 6454101
4-[(1S)-1-aminopentyl]-2,6-dibromophenol;hydrochloride
CID 171219518
1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one
CID 21284639
2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol
CID 70600575
heptadecane-1,3,3-triamine
CID 88794313
2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol
CID 70600493
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;4-[4-(4-hydroxyphenyl)heptan-4-yl]phenol
CID 70233628
4,6-dibromo-2-iodo-3-pentadecylphenol
CID 101416827

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol?
The IUPAC name of 2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol (CID 70614383) is 2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol.
What is the SMILES notation for 2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol?
The canonical SMILES for 2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol is CCCCCC(N)(CCN)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol?
The InChIKey is LKGWNARCKAJJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Br2N2O/c1-2-3-4-5-14(18,6-7-17)10-8-11(15)13(19)12(16)9-10/h8-9,19H,2-7,17-18H2,1H3.
What are the key properties of 2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol?
2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol has a molecular weight of 394.15 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(1,3-diaminooctan-3-yl)phenol is sourced from PubChem (CID 70614383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).