5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline

C13H20BrN3O — CID 115229876

IUPAC5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline
SMILESCOc1ccc(Br)cc1N(C)CN1CCNCC1
InChIInChI=1S/C13H20BrN3O/c1-16(10-17-7-5-15-6-8-17)12-9-11(14)3-4-13(12)18-2/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyUPUNHNGTQJXVDT-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.76
Rot. Bonds4

About 5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline

5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline (PubChem CID 115229876) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline
PubChem CID115229876
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline
SMILESCOc1ccc(Br)cc1N(C)CN1CCNCC1
InChIInChI=1S/C13H20BrN3O/c1-16(10-17-7-5-15-6-8-17)12-9-11(14)3-4-13(12)18-2/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyUPUNHNGTQJXVDT-UHFFFAOYSA-N
XLogP1.76
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-methyl-N-(piperazin-1-ylmethyl)aniline
CID 115229855
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906075
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpiperazine-1-sulfonamide
CID 61254577
5-bromo-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257749
1-(5-bromo-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-amine
CID 116939905
3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol
CID 115224713
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
2-(5-bromo-2-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392447
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135209
1-[(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethyl]piperazine
CID 171181757
N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193399

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline (CID 115229876) is 5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline is COc1ccc(Br)cc1N(C)CN1CCNCC1.
What is the InChIKey of 5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline?
The InChIKey is UPUNHNGTQJXVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-16(10-17-7-5-15-6-8-17)12-9-11(14)3-4-13(12)18-2/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of 5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline?
5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline has a molecular weight of 314.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-methyl-N-(piperazin-1-ylmethyl)aniline is sourced from PubChem (CID 115229876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).