4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol

C13H18BrNO — CID 82979817

IUPAC4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol
SMILESCC1(C)CCCN1Cc1cc(Br)ccc1O
InChIInChI=1S/C13H18BrNO/c1-13(2)6-3-7-15(13)9-10-8-11(14)4-5-12(10)16/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyXDFTWXBQHAHADU-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.53
Rot. Bonds2

About 4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol

4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol (PubChem CID 82979817) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol
PubChem CID82979817
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol
SMILESCC1(C)CCCN1Cc1cc(Br)ccc1O
InChIInChI=1S/C13H18BrNO/c1-13(2)6-3-7-15(13)9-10-8-11(14)4-5-12(10)16/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyXDFTWXBQHAHADU-UHFFFAOYSA-N
XLogP3.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 82986046
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CID 82979917
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-6-methylpyridin-3-ol
CID 82980101
2,4-dichloro-6-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol
CID 82979885
3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 102774583
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
4-chloro-3-[(2,2-dimethylpyrrolidin-1-yl)methyl]aniline
CID 63215901
1-benzyl-2,2-dimethylpyrrolidine
CID 10954329
1-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-3-ol
CID 121200307
4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 773084
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
CID 82979345

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol (CID 82979817) is 4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol is CC1(C)CCCN1Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol?
The InChIKey is XDFTWXBQHAHADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-13(2)6-3-7-15(13)9-10-8-11(14)4-5-12(10)16/h4-5,8,16H,3,6-7,9H2,1-2H3.
What are the key properties of 4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol?
4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol has a molecular weight of 284.20 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol is sourced from PubChem (CID 82979817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).