2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine

C14H30BrN3 — CID 65012025

IUPAC2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCC(C)C(CBr)CN1CCN(CCN(C)C)CC1
InChIInChI=1S/C14H30BrN3/c1-13(2)14(11-15)12-18-9-7-17(8-10-18)6-5-16(3)4/h13-14H,5-12H2,1-4H3
InChIKeySSDWUOIUIRCDQS-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.83
Rot. Bonds7

About 2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 65012025) has the molecular formula C14H30BrN3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID65012025
Molecular FormulaC14H30BrN3
Molecular Weight320.32 g/mol
Exact Mass319.16
IUPAC Name2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCC(C)C(CBr)CN1CCN(CCN(C)C)CC1
InChIInChI=1S/C14H30BrN3/c1-13(2)14(11-15)12-18-9-7-17(8-10-18)6-5-16(3)4/h13-14H,5-12H2,1-4H3
InChIKeySSDWUOIUIRCDQS-UHFFFAOYSA-N
XLogP1.83
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propan-2-ol
CID 112561591
1-[1-[2-(bromomethyl)-3-methylbutyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 65011735
N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;ethane
CID 143417406
N,N-dimethyl-2-[4-(3-methylbutyl)piperazin-1-yl]ethanamine
CID 164595282
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-N,N-dimethylethanamine
CID 66222136
1-cyclopropyl-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanamine
CID 63913476
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 62888034
3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butan-1-ol
CID 64899649
5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pentan-2-ol
CID 62888141
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-methylbutan-2-amine
CID 55127755
1-cyclopentyl-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-methylethanamine
CID 104745994
2-[13-[2-(dimethylamino)ethyl]-1,4,7,10,13,16-hexazatricyclo[14.2.2.27,10]docosa-8,17-dien-4-yl]-N,N-dimethylethanamine
CID 155177393

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine (CID 65012025) is 2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine is CC(C)C(CBr)CN1CCN(CCN(C)C)CC1.
What is the InChIKey of 2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is SSDWUOIUIRCDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30BrN3/c1-13(2)14(11-15)12-18-9-7-17(8-10-18)6-5-16(3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 320.32 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(bromomethyl)-3-methylbutyl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 65012025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).