(3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

C16H25BrN2O2 — CID 171190515

IUPAC(3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCOc1ccc(Br)cc1[C@@H](N1CCNCC1)C(C)(C)CO
InChIInChI=1S/C16H25BrN2O2/c1-16(2,11-20)15(19-8-6-18-7-9-19)13-10-12(17)4-5-14(13)21-3/h4-5,10,15,18,20H,6-9,11H2,1-3H3/t15-/m1/s1
InChIKeyQOAWQRGWPCJFRU-OAHLLOKOSA-N
MW357.29 g/mol
LogP2.42
Rot. Bonds5

About (3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

(3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 171190515) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is (3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
PubChem CID171190515
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name(3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCOc1ccc(Br)cc1[C@@H](N1CCNCC1)C(C)(C)CO
InChIInChI=1S/C16H25BrN2O2/c1-16(2,11-20)15(19-8-6-18-7-9-19)13-10-12(17)4-5-14(13)21-3/h4-5,10,15,18,20H,6-9,11H2,1-3H3/t15-/m1/s1
InChIKeyQOAWQRGWPCJFRU-OAHLLOKOSA-N
XLogP2.42
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190576
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178852
2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171190339
(3R)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190541
4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171190492
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189970
(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171189857
(3S)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175450
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine
CID 171181757
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190435

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (CID 171190515) is (3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is COc1ccc(Br)cc1[C@@H](N1CCNCC1)C(C)(C)CO.
What is the InChIKey of (3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The InChIKey is QOAWQRGWPCJFRU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-16(2,11-20)15(19-8-6-18-7-9-19)13-10-12(17)4-5-14(13)21-3/h4-5,10,15,18,20H,6-9,11H2,1-3H3/t15-/m1/s1.
What are the key properties of (3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 357.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171190515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).