4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol

C13H18BrNO2 — CID 22801896

IUPAC4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
SMILESOc1ccc(Br)cc1CN[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C13H18BrNO2/c14-10-4-5-13(17)9(6-10)8-15-11-2-1-3-12(16)7-11/h4-6,11-12,15-17H,1-3,7-8H2/t11-,12+/m1/s1
InChIKeyXAXRZUPFCKWZKL-NEPJUHHUSA-N
MW300.20 g/mol
LogP2.55
Rot. Bonds3

About 4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol

4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol (PubChem CID 22801896) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
PubChem CID22801896
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
SMILESOc1ccc(Br)cc1CN[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C13H18BrNO2/c14-10-4-5-13(17)9(6-10)8-15-11-2-1-3-12(16)7-11/h4-6,11-12,15-17H,1-3,7-8H2/t11-,12+/m1/s1
InChIKeyXAXRZUPFCKWZKL-NEPJUHHUSA-N
XLogP2.55
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.55
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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Related Compounds

4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol
CID 107737894
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
4-bromo-2-[[(2-hydroxycyclohexyl)amino]methyl]phenol
CID 103668553
4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439
4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride
CID 115616396
4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol
CID 103702367
4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
CID 115693409
N-[(2,5-dibromophenyl)methyl]cyclobutanamine
CID 130682714
3-[(2,5-difluorophenyl)methylamino]cyclohexan-1-ol
CID 43751094
N-[(5-bromo-2-chlorophenyl)methyl]cyclobutanamine
CID 103793012
4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol
CID 113345596
3-[(2,5-dimethylphenyl)methylamino]cyclohexan-1-ol
CID 54971817

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol (CID 22801896) is 4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol is Oc1ccc(Br)cc1CN[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol?
The InChIKey is XAXRZUPFCKWZKL-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-10-4-5-13(17)9(6-10)8-15-11-2-1-3-12(16)7-11/h4-6,11-12,15-17H,1-3,7-8H2/t11-,12+/m1/s1.
What are the key properties of 4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol?
4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol has a molecular weight of 300.20 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol is sourced from PubChem (CID 22801896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).