2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride

C13H18Br2ClNO2 — CID 19381318

IUPAC2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride
SMILESCl.Oc1c(Br)cc(Br)cc1CNC1CCC(O)CC1
InChIInChI=1S/C13H17Br2NO2.ClH/c14-9-5-8(13(18)12(15)6-9)7-16-10-1-3-11(17)4-2-10;/h5-6,10-11,16-18H,1-4,7H2;1H
InChIKeyBGRWLVRJIPTKQW-UHFFFAOYSA-N
MW415.55 g/mol
LogP3.73
Rot. Bonds3

About 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride

2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride (PubChem CID 19381318) has the molecular formula C13H18Br2ClNO2 and a molecular weight of 415.55 g/mol. Its IUPAC name is 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride
PubChem CID19381318
Molecular FormulaC13H18Br2ClNO2
Molecular Weight415.55 g/mol
Exact Mass412.94
IUPAC Name2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride
SMILESCl.Oc1c(Br)cc(Br)cc1CNC1CCC(O)CC1
InChIInChI=1S/C13H17Br2NO2.ClH/c14-9-5-8(13(18)12(15)6-9)7-16-10-1-3-11(17)4-2-10;/h5-6,10-11,16-18H,1-4,7H2;1H
InChIKeyBGRWLVRJIPTKQW-UHFFFAOYSA-N
XLogP3.73
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride?
The IUPAC name of 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride (CID 19381318) is 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride.
What is the SMILES notation for 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride?
The canonical SMILES for 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride is Cl.Oc1c(Br)cc(Br)cc1CNC1CCC(O)CC1.
What is the InChIKey of 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride?
The InChIKey is BGRWLVRJIPTKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2.ClH/c14-9-5-8(13(18)12(15)6-9)7-16-10-1-3-11(17)4-2-10;/h5-6,10-11,16-18H,1-4,7H2;1H.
What are the key properties of 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride?
2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride has a molecular weight of 415.55 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride is sourced from PubChem (CID 19381318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).