1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine

C17H25BrN2 — CID 80678906

IUPAC1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine
SMILESBrCCN1CCN(CC2CCCc3ccccc32)CC1
InChIInChI=1S/C17H25BrN2/c18-8-9-19-10-12-20(13-11-19)14-16-6-3-5-15-4-1-2-7-17(15)16/h1-2,4,7,16H,3,5-6,8-14H2
InChIKeyWCXXYAWIDIHPQN-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.12
Rot. Bonds4

About 1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine

1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine (PubChem CID 80678906) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine
PubChem CID80678906
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine
SMILESBrCCN1CCN(CC2CCCc3ccccc32)CC1
InChIInChI=1S/C17H25BrN2/c18-8-9-19-10-12-20(13-11-19)14-16-6-3-5-15-4-1-2-7-17(15)16/h1-2,4,7,16H,3,5-6,8-14H2
InChIKeyWCXXYAWIDIHPQN-UHFFFAOYSA-N
XLogP3.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidin-4-yl]methanol
CID 55242278
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-1,4-diazepane
CID 63772764
1-(bromomethyl)-1,2,3,4-tetrahydronaphthalene
CID 13067239
3-chloro-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrrolidine
CID 63771318
N-methyl-1-[1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidin-4-yl]ethanamine
CID 63854126
N-[[1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 63772800
3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine
CID 64833584
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-1,3,2-dioxazolidine-4,5-dione
CID 44784874
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
[(2R)-oxolan-2-yl]-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]piperazin-1-yl]methanone
CID 98946929
2-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)ethanamine
CID 114505328
5-chloro-4-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 142546828

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine (CID 80678906) is 1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine is BrCCN1CCN(CC2CCCc3ccccc32)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine?
The InChIKey is WCXXYAWIDIHPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c18-8-9-19-10-12-20(13-11-19)14-16-6-3-5-15-4-1-2-7-17(15)16/h1-2,4,7,16H,3,5-6,8-14H2.
What are the key properties of 1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine?
1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine has a molecular weight of 337.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine is sourced from PubChem (CID 80678906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).