4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol

C14H20BrNO2 — CID 103846797

IUPAC4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol
SMILESCC1(C)CC(NCc2cc(Br)ccc2O)CCO1
InChIInChI=1S/C14H20BrNO2/c1-14(2)8-12(5-6-18-14)16-9-10-7-11(15)3-4-13(10)17/h3-4,7,12,16-17H,5-6,8-9H2,1-2H3
InChIKeyYRVZEKCUALRCGB-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.20
Rot. Bonds3

About 4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol

4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol (PubChem CID 103846797) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol
PubChem CID103846797
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol
SMILESCC1(C)CC(NCc2cc(Br)ccc2O)CCO1
InChIInChI=1S/C14H20BrNO2/c1-14(2)8-12(5-6-18-14)16-9-10-7-11(15)3-4-13(10)17/h3-4,7,12,16-17H,5-6,8-9H2,1-2H3
InChIKeyYRVZEKCUALRCGB-UHFFFAOYSA-N
XLogP3.20
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.20
H-Bond Donors ≤ 52
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-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol
CID 113345596
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
N-[(2,5-dichlorophenyl)methyl]-2,2-dimethyloxan-4-amine
CID 113336602
N-[(2,4-dimethylphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 115563698
4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439
4-bromo-2-[(oxan-3-ylamino)methyl]phenol;hydrochloride
CID 115616396
N-[(2,5-dimethylthiophen-3-yl)methyl]-2,2-dimethyloxan-4-amine
CID 115563621
N-[2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenyl]acetamide
CID 115563696
N-[(4-ethylphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 115563697
4-bromo-2-[[[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 22801896
4-bromo-2-[[(3-ethylcyclohexyl)amino]methyl]phenol
CID 107737894
4-bromo-2-[[(3-ethylsulfanylcyclopentyl)amino]methyl]phenol
CID 103702367

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol (CID 103846797) is 4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol is CC1(C)CC(NCc2cc(Br)ccc2O)CCO1.
What is the InChIKey of 4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol?
The InChIKey is YRVZEKCUALRCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2)8-12(5-6-18-14)16-9-10-7-11(15)3-4-13(10)17/h3-4,7,12,16-17H,5-6,8-9H2,1-2H3.
What are the key properties of 4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol?
4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol has a molecular weight of 314.22 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol is sourced from PubChem (CID 103846797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).