3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol

C14H21BrN2O — CID 120781772

IUPAC3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol
SMILESCC1(C)CN(Cc2cc(O)ccc2Br)CCC1N
InChIInChI=1S/C14H21BrN2O/c1-14(2)9-17(6-5-13(14)16)8-10-7-11(18)3-4-12(10)15/h3-4,7,13,18H,5-6,8-9,16H2,1-2H3
InChIKeyFCQAHRVVUZRQAT-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.71
Rot. Bonds2

About 3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol

3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol (PubChem CID 120781772) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol.

Molecular Properties

Compound Name3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol
PubChem CID120781772
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol
SMILESCC1(C)CN(Cc2cc(O)ccc2Br)CCC1N
InChIInChI=1S/C14H21BrN2O/c1-14(2)9-17(6-5-13(14)16)8-10-7-11(18)3-4-12(10)15/h3-4,7,13,18H,5-6,8-9,16H2,1-2H3
InChIKeyFCQAHRVVUZRQAT-UHFFFAOYSA-N
XLogP2.71
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]phenol
CID 82976791
1-[(4-bromo-2-fluorophenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120776732
1-[(2-ethylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 114267620
1-[(2,5-dichlorophenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120774160
4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol
CID 82957019
1-[(2,5-difluorophenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775152
4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 82979839
1-[(2,3-dimethylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781919
1-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120775728
4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
CID 82980054
1-[(5-bromothiophen-3-yl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120774960
4-bromo-3-[(2-methylmorpholin-4-yl)methyl]phenol
CID 82977781

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol?
The IUPAC name of 3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol (CID 120781772) is 3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol.
What is the SMILES notation for 3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol?
The canonical SMILES for 3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol is CC1(C)CN(Cc2cc(O)ccc2Br)CCC1N.
What is the InChIKey of 3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol?
The InChIKey is FCQAHRVVUZRQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-14(2)9-17(6-5-13(14)16)8-10-7-11(18)3-4-12(10)15/h3-4,7,13,18H,5-6,8-9,16H2,1-2H3.
What are the key properties of 3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol?
3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol has a molecular weight of 313.24 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol is sourced from PubChem (CID 120781772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).