2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol

C17H25Br2NO — CID 107740537

IUPAC2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol
SMILESCC(C)(C)C1CCCCC1NCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H25Br2NO/c1-17(2,3)12-6-4-5-7-15(12)20-10-11-8-13(18)16(21)14(19)9-11/h8-9,12,15,20-21H,4-7,10H2,1-3H3
InChIKeyDLKXJMXQORTRRJ-UHFFFAOYSA-N
MW419.20 g/mol
LogP5.61
Rot. Bonds3

About 2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol

2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol (PubChem CID 107740537) has the molecular formula C17H25Br2NO and a molecular weight of 419.20 g/mol. Its IUPAC name is 2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol
PubChem CID107740537
Molecular FormulaC17H25Br2NO
Molecular Weight419.20 g/mol
Exact Mass417.03
IUPAC Name2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol
SMILESCC(C)(C)C1CCCCC1NCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H25Br2NO/c1-17(2,3)12-6-4-5-7-15(12)20-10-11-8-13(18)16(21)14(19)9-11/h8-9,12,15,20-21H,4-7,10H2,1-3H3
InChIKeyDLKXJMXQORTRRJ-UHFFFAOYSA-N
XLogP5.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.20
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2-tert-butylcyclohexyl)amino]methyl]phenol
CID 43673906
N-[(2-bromophenyl)methyl]-2-tert-butylcyclohexan-1-amine
CID 43433174
N-[(2-bromo-5-chlorophenyl)methyl]-2-tert-butylcyclohexan-1-amine
CID 66160658
2,6-dibromo-4-[[(2,2-dimethylcyclohexyl)amino]methyl]phenol
CID 107740899
N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine
CID 43078372
2,6-dibromo-4-[[(3-hydroxycyclobutyl)amino]methyl]phenol
CID 107740875
2-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 43673874
2,4,6-tribromo-N-(2-tert-butylcyclohexyl)aniline
CID 63425295
2,6-dibromo-4-[(2-cyclohexylethylamino)methyl]phenol
CID 107740666
2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol
CID 107741117
3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
CID 51683301
4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202738

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol (CID 107740537) is 2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol is CC(C)(C)C1CCCCC1NCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol?
The InChIKey is DLKXJMXQORTRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br2NO/c1-17(2,3)12-6-4-5-7-15(12)20-10-11-8-13(18)16(21)14(19)9-11/h8-9,12,15,20-21H,4-7,10H2,1-3H3.
What are the key properties of 2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol?
2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol has a molecular weight of 419.20 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol is sourced from PubChem (CID 107740537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).