(3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine

C13H19BrN2O — CID 104977117

IUPAC(3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine
SMILESC[C@H]1CN(CCOc2ccc(Br)cc2)CCN1
InChIInChI=1S/C13H19BrN2O/c1-11-10-16(7-6-15-11)8-9-17-13-4-2-12(14)3-5-13/h2-5,11,15H,6-10H2,1H3/t11-/m0/s1
InChIKeyBNZZCHCJNXXTRV-NSHDSACASA-N
MW299.21 g/mol
LogP2.12
Rot. Bonds4

About (3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine

(3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine (PubChem CID 104977117) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is (3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine
PubChem CID104977117
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name(3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine
SMILESC[C@H]1CN(CCOc2ccc(Br)cc2)CCN1
InChIInChI=1S/C13H19BrN2O/c1-11-10-16(7-6-15-11)8-9-17-13-4-2-12(14)3-5-13/h2-5,11,15H,6-10H2,1H3/t11-/m0/s1
InChIKeyBNZZCHCJNXXTRV-NSHDSACASA-N
XLogP2.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperazine
CID 104977061
1-[2-(4-ethoxyphenoxy)ethyl]-3-methylpiperazine
CID 65448827
(3R)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpiperazine
CID 96925924
1-[2-(4-bromophenoxy)ethyl]-3-propylpiperazine
CID 64832801
1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperazine
CID 120966241
(3S)-3-methyl-1-[2-(3-methylphenoxy)ethyl]piperazine
CID 51980514
3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79090456
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpiperazine;hydrochloride
CID 119924404
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperazine
CID 60644690
1-[2-(4-bromophenoxy)ethyl]piperidin-3-ol
CID 60644915
1-[2-(4-bromophenoxy)ethyl]-3-cyclopropyl-3-methylpiperazine
CID 64832894
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperidine
CID 63456489

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine (CID 104977117) is (3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine is C[C@H]1CN(CCOc2ccc(Br)cc2)CCN1.
What is the InChIKey of (3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine?
The InChIKey is BNZZCHCJNXXTRV-NSHDSACASA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-11-10-16(7-6-15-11)8-9-17-13-4-2-12(14)3-5-13/h2-5,11,15H,6-10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine?
(3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine has a molecular weight of 299.21 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine is sourced from PubChem (CID 104977117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).