2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol

C18H21Br2NO2 — CID 167774945

IUPAC2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol
SMILESOc1c(Br)cc(CNCCC(O)CCc2ccccc2)cc1Br
InChIInChI=1S/C18H21Br2NO2/c19-16-10-14(11-17(20)18(16)23)12-21-9-8-15(22)7-6-13-4-2-1-3-5-13/h1-5,10-11,15,21-23H,6-9,12H2
InChIKeyIZYNARDWNFVBNA-UHFFFAOYSA-N
MW443.18 g/mol
LogP4.39
Rot. Bonds8

About 2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol

2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol (PubChem CID 167774945) has the molecular formula C18H21Br2NO2 and a molecular weight of 443.18 g/mol. Its IUPAC name is 2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol
PubChem CID167774945
Molecular FormulaC18H21Br2NO2
Molecular Weight443.18 g/mol
Exact Mass440.99
IUPAC Name2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol
SMILESOc1c(Br)cc(CNCCC(O)CCc2ccccc2)cc1Br
InChIInChI=1S/C18H21Br2NO2/c19-16-10-14(11-17(20)18(16)23)12-21-9-8-15(22)7-6-13-4-2-1-3-5-13/h1-5,10-11,15,21-23H,6-9,12H2
InChIKeyIZYNARDWNFVBNA-UHFFFAOYSA-N
XLogP4.39
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.18
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dibromo-4-[[(2-hydroxyphenyl)methylamino]methyl]phenol
CID 107741111
2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol
CID 103603306
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
2,6-dibromo-4-[[(4-bromophenyl)methylamino]methyl]phenol
CID 107740485
2-bromo-4-[(3-phenylbutylamino)methyl]phenol
CID 63052634
1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride
CID 172690704
(2R)-1-iodo-4-phenylbutan-2-ol
CID 142003029
(2S,3S)-5-(benzylamino)pentane-1,2,3-triol
CID 22804690
2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 113218805
2,6-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]phenol
CID 43085015
2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol
CID 107740808
2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol
CID 107741061

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol (CID 167774945) is 2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol is Oc1c(Br)cc(CNCCC(O)CCc2ccccc2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol?
The InChIKey is IZYNARDWNFVBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2NO2/c19-16-10-14(11-17(20)18(16)23)12-21-9-8-15(22)7-6-13-4-2-1-3-5-13/h1-5,10-11,15,21-23H,6-9,12H2.
What are the key properties of 2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol?
2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol has a molecular weight of 443.18 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[(3-hydroxy-5-phenylpentyl)amino]methyl]phenol is sourced from PubChem (CID 167774945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).