2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol

C12H16BrNO3 — CID 60962286

IUPAC2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCC2COCCO2)cc1Br
InChIInChI=1S/C12H16BrNO3/c13-11-5-9(1-2-12(11)15)6-14-7-10-8-16-3-4-17-10/h1-2,5,10,14-15H,3-4,6-8H2
InChIKeyPRYRSCQXWNWKMX-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.66
Rot. Bonds4

About 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol

2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol (PubChem CID 60962286) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol
PubChem CID60962286
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCC2COCCO2)cc1Br
InChIInChI=1S/C12H16BrNO3/c13-11-5-9(1-2-12(11)15)6-14-7-10-8-16-3-4-17-10/h1-2,5,10,14-15H,3-4,6-8H2
InChIKeyPRYRSCQXWNWKMX-UHFFFAOYSA-N
XLogP1.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol
CID 60657621
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 54893848
N-[(5-bromo-3-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 104796776
1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine
CID 65477569
N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630
4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 54907352
4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline
CID 54893581
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 60962285
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
1-[(1,4-dioxan-2-ylmethylamino)methyl]naphthalen-2-ol
CID 61023804
1-(1,4-dioxan-2-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408972

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol (CID 60962286) is 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol is Oc1ccc(CNCC2COCCO2)cc1Br.
What is the InChIKey of 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol?
The InChIKey is PRYRSCQXWNWKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c13-11-5-9(1-2-12(11)15)6-14-7-10-8-16-3-4-17-10/h1-2,5,10,14-15H,3-4,6-8H2.
What are the key properties of 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol?
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol has a molecular weight of 302.17 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol is sourced from PubChem (CID 60962286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).