1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol

C13H17BrClNO — CID 115695637

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(Cc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C13H17BrClNO/c1-13(17)4-6-16(7-5-13)9-10-2-3-11(14)8-12(10)15/h2-3,8,17H,4-7,9H2,1H3
InChIKeyALGQAHWQIKDTMU-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.45
Rot. Bonds2

About 1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol

1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol (PubChem CID 115695637) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol
PubChem CID115695637
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(Cc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C13H17BrClNO/c1-13(17)4-6-16(7-5-13)9-10-2-3-11(14)8-12(10)15/h2-3,8,17H,4-7,9H2,1H3
InChIKeyALGQAHWQIKDTMU-UHFFFAOYSA-N
XLogP3.45
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2-chlorophenyl)methyl]-4-ethylpiperazine
CID 91800436
1-[(4-bromo-2-chlorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964607
N-[[1-[(4-bromo-2-chlorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 115741530
1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine
CID 115602343
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 106865235
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211
1-[(4-bromo-2-chlorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 113471149
4-bromo-2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979917
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide
CID 107161488
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107407691
(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
CID 103885703
1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine
CID 113471566

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol (CID 115695637) is 1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol is CC1(O)CCN(Cc2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol?
The InChIKey is ALGQAHWQIKDTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-13(17)4-6-16(7-5-13)9-10-2-3-11(14)8-12(10)15/h2-3,8,17H,4-7,9H2,1H3.
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol?
1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol has a molecular weight of 318.64 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 115695637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).