N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine

C13H21BrN4 — CID 112582147

IUPACN-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cccc(Br)n2)CC1
InChIInChI=1S/C13H21BrN4/c1-17-7-9-18(10-8-17)6-5-15-11-12-3-2-4-13(14)16-12/h2-4,15H,5-11H2,1H3
InChIKeyXVECMJTVKNXREV-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.18
Rot. Bonds5

About N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine

N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 112582147) has the molecular formula C13H21BrN4 and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID112582147
Molecular FormulaC13H21BrN4
Molecular Weight313.24 g/mol
Exact Mass312.09
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cccc(Br)n2)CC1
InChIInChI=1S/C13H21BrN4/c1-17-7-9-18(10-8-17)6-5-15-11-12-3-2-4-13(14)16-12/h2-4,15H,5-11H2,1H3
InChIKeyXVECMJTVKNXREV-UHFFFAOYSA-N
XLogP1.18
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromo-2-pyridinyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
CID 107163192
N-[(6-methoxy-2-pyridinyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 63984106
N-[(6-bromo-2-pyridinyl)methyl]hexan-1-amine
CID 91610818
2-(4-methylpiperazin-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 60701292
4-[(6-bromo-2-pyridinyl)methylamino]butan-1-ol
CID 106840570
N-[2-[(6-bromo-2-pyridinyl)methylamino]ethyl]methanesulfonamide
CID 112581880
2-methyl-N-[[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106905480
2-[(6-bromo-2-pyridinyl)methylamino]ethanesulfonamide
CID 112581934
3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid
CID 112581911
2-(4-ethylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 55024068
6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid
CID 106325986
N-[(6-bromo-2-pyridinyl)methyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine
CID 115938175

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 112582147) is N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2cccc(Br)n2)CC1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is XVECMJTVKNXREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4/c1-17-7-9-18(10-8-17)6-5-15-11-12-3-2-4-13(14)16-12/h2-4,15H,5-11H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 313.24 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 112582147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).