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

C14H20Br2ClNO — CID 71365544

IUPAC2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride
SMILESCl.Oc1c(Br)cc(Br)cc1CNCC1CCCCC1
InChIInChI=1S/C14H19Br2NO.ClH/c15-12-6-11(14(18)13(16)7-12)9-17-8-10-4-2-1-3-5-10;/h6-7,10,17-18H,1-5,8-9H2;1H
InChIKeyHVQIXJCPOMXWPA-UHFFFAOYSA-N
MW413.58 g/mol
LogP5.01
Rot. Bonds4

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

2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride (PubChem CID 71365544) has the molecular formula C14H20Br2ClNO and a molecular weight of 413.58 g/mol. Its IUPAC name is 2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride
PubChem CID71365544
Molecular FormulaC14H20Br2ClNO
Molecular Weight413.58 g/mol
Exact Mass410.96
IUPAC Name2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride
SMILESCl.Oc1c(Br)cc(Br)cc1CNCC1CCCCC1
InChIInChI=1S/C14H19Br2NO.ClH/c15-12-6-11(14(18)13(16)7-12)9-17-8-10-4-2-1-3-5-10;/h6-7,10,17-18H,1-5,8-9H2;1H
InChIKeyHVQIXJCPOMXWPA-UHFFFAOYSA-N
XLogP5.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]methanamine
CID 43220452
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 115904465
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
2-[(cyclopentylmethylamino)methyl]phenol
CID 43370918
N-[(3-bromophenyl)methyl]-1-cyclohexylmethanamine
CID 43215546
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 61021075
4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol
CID 111425371
N-[(4-bromophenyl)methyl]-1-cyclopentylmethanamine
CID 43317301
4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106127186
1-cyclopentyl-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
CID 43317257

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride?
The IUPAC name of 2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride (CID 71365544) is 2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride is Cl.Oc1c(Br)cc(Br)cc1CNCC1CCCCC1.
What is the InChIKey of 2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride?
The InChIKey is HVQIXJCPOMXWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO.ClH/c15-12-6-11(14(18)13(16)7-12)9-17-8-10-4-2-1-3-5-10;/h6-7,10,17-18H,1-5,8-9H2;1H.
What are the key properties of 2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride?
2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride has a molecular weight of 413.58 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 71365544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).