[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone

C14H20BrN3O2 — CID 80505108

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(C)CC2CN)c1
InChIInChI=1S/C14H20BrN3O2/c1-17-5-6-18(10(8-16)9-17)14(19)12-7-11(20-2)3-4-13(12)15/h3-4,7,10H,5-6,8-9,16H2,1-2H3
InChIKeyAAQCHVKHQQNEIG-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.17
Rot. Bonds3

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone (PubChem CID 80505108) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
PubChem CID80505108
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(C)CC2CN)c1
InChIInChI=1S/C14H20BrN3O2/c1-17-5-6-18(10(8-16)9-17)14(19)12-7-11(20-2)3-4-13(12)15/h3-4,7,10H,5-6,8-9,16H2,1-2H3
InChIKeyAAQCHVKHQQNEIG-UHFFFAOYSA-N
XLogP1.17
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80504005
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 80503915
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone;dihydrochloride
CID 75469406
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 104872380
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80504988
(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639253
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 80504849
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 80504286
2-[4-(2-bromo-5-methoxybenzoyl)-3-methylpiperazin-1-yl]-2-oxoacetamide
CID 68777901
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80504967
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 80504367

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone (CID 80505108) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone is COc1ccc(Br)c(C(=O)N2CCN(C)CC2CN)c1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
The InChIKey is AAQCHVKHQQNEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-17-5-6-18(10(8-16)9-17)14(19)12-7-11(20-2)3-4-13(12)15/h3-4,7,10H,5-6,8-9,16H2,1-2H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone has a molecular weight of 342.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone is sourced from PubChem (CID 80505108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).