1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine

C14H21BrN2O — CID 64832996

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine
SMILESCCC1CN(Cc2ccc(OC)c(Br)c2)CCN1
InChIInChI=1S/C14H21BrN2O/c1-3-12-10-17(7-6-16-12)9-11-4-5-14(18-2)13(15)8-11/h4-5,8,12,16H,3,6-7,9-10H2,1-2H3
InChIKeyPMLKRMVHXVYDAZ-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.64
Rot. Bonds4

About 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine

1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine (PubChem CID 64832996) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine
PubChem CID64832996
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine
SMILESCCC1CN(Cc2ccc(OC)c(Br)c2)CCN1
InChIInChI=1S/C14H21BrN2O/c1-3-12-10-17(7-6-16-12)9-11-4-5-14(18-2)13(15)8-11/h4-5,8,12,16H,3,6-7,9-10H2,1-2H3
InChIKeyPMLKRMVHXVYDAZ-UHFFFAOYSA-N
XLogP2.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 64859030
1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-2-methylpiperazine
CID 64843336
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870509
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
CID 112695958
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
4-[(3-bromo-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 60705276
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236
(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937270
(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine (CID 64832996) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine is CCC1CN(Cc2ccc(OC)c(Br)c2)CCN1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine?
The InChIKey is PMLKRMVHXVYDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-3-12-10-17(7-6-16-12)9-11-4-5-14(18-2)13(15)8-11/h4-5,8,12,16H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine has a molecular weight of 313.24 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine is sourced from PubChem (CID 64832996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).