(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

C16H26BrClN2O — CID 171190576

IUPAC(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCc1ccc(Br)cc1[C@@H](N1CCNCC1)C(C)(C)CO.Cl
InChIInChI=1S/C16H25BrN2O.ClH/c1-12-4-5-13(17)10-14(12)15(16(2,3)11-20)19-8-6-18-7-9-19;/h4-5,10,15,18,20H,6-9,11H2,1-3H3;1H/t15-;/m1./s1
InChIKeyDTGRAONOLJMSAV-XFULWGLBSA-N
MW377.75 g/mol
LogP3.14
Rot. Bonds4

About (3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171190576) has the molecular formula C16H26BrClN2O and a molecular weight of 377.75 g/mol. Its IUPAC name is (3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171190576
Molecular FormulaC16H26BrClN2O
Molecular Weight377.75 g/mol
Exact Mass376.09
IUPAC Name(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCc1ccc(Br)cc1[C@@H](N1CCNCC1)C(C)(C)CO.Cl
InChIInChI=1S/C16H25BrN2O.ClH/c1-12-4-5-13(17)10-14(12)15(16(2,3)11-20)19-8-6-18-7-9-19;/h4-5,10,15,18,20H,6-9,11H2,1-3H3;1H/t15-;/m1./s1
InChIKeyDTGRAONOLJMSAV-XFULWGLBSA-N
XLogP3.14
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride with MolForge

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Related Compounds

(3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190515
1-[(1R)-1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179200
(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171189999
(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190292
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190435
2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol
CID 171189973
4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171285517
(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190872
(3S)-3-(2,6-difluoro-3-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180645
(3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171180396
(3R)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181466

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171190576) is (3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cc1ccc(Br)cc1[C@@H](N1CCNCC1)C(C)(C)CO.Cl.
What is the InChIKey of (3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is DTGRAONOLJMSAV-XFULWGLBSA-N. The full InChI is InChI=1S/C16H25BrN2O.ClH/c1-12-4-5-13(17)10-14(12)15(16(2,3)11-20)19-8-6-18-7-9-19;/h4-5,10,15,18,20H,6-9,11H2,1-3H3;1H/t15-;/m1./s1.
What are the key properties of (3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 377.75 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171190576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).