(3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine

C19H23BrN2O — CID 176508387

IUPAC(3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine
SMILESC[C@H]1CN(Cc2ccc(Br)c(OCc3ccccc3)c2)CCN1
InChIInChI=1S/C19H23BrN2O/c1-15-12-22(10-9-21-15)13-17-7-8-18(20)19(11-17)23-14-16-5-3-2-4-6-16/h2-8,11,15,21H,9-10,12-14H2,1H3/t15-/m0/s1
InChIKeyQOLIASGSRZNDQM-HNNXBMFYSA-N
MW375.31 g/mol
LogP3.82
Rot. Bonds5

About (3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine

(3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine (PubChem CID 176508387) has the molecular formula C19H23BrN2O and a molecular weight of 375.31 g/mol. Its IUPAC name is (3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine
PubChem CID176508387
Molecular FormulaC19H23BrN2O
Molecular Weight375.31 g/mol
Exact Mass374.10
IUPAC Name(3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine
SMILESC[C@H]1CN(Cc2ccc(Br)c(OCc3ccccc3)c2)CCN1
InChIInChI=1S/C19H23BrN2O/c1-15-12-22(10-9-21-15)13-17-7-8-18(20)19(11-17)23-14-16-5-3-2-4-6-16/h2-8,11,15,21H,9-10,12-14H2,1H3/t15-/m0/s1
InChIKeyQOLIASGSRZNDQM-HNNXBMFYSA-N
XLogP3.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-benzyl-3-methylpiperazine;ethane
CID 166543639
(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937270
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine
CID 120845778
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924261
(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937266
(3R)-1-[(4-chloro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510109
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816
(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine
CID 95243882
1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 64859030
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine (CID 176508387) is (3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine is C[C@H]1CN(Cc2ccc(Br)c(OCc3ccccc3)c2)CCN1.
What is the InChIKey of (3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine?
The InChIKey is QOLIASGSRZNDQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23BrN2O/c1-15-12-22(10-9-21-15)13-17-7-8-18(20)19(11-17)23-14-16-5-3-2-4-6-16/h2-8,11,15,21H,9-10,12-14H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine?
(3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine has a molecular weight of 375.31 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 176508387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).