3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline

C17H27BrN2 — CID 63502175

IUPAC3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline
SMILESCC(C)(C)C1CCN(CCNc2cccc(Br)c2)CC1
InChIInChI=1S/C17H27BrN2/c1-17(2,3)14-7-10-20(11-8-14)12-9-19-16-6-4-5-15(18)13-16/h4-6,13-14,19H,7-12H2,1-3H3
InChIKeyWLHXZHLICHTZCW-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.62
Rot. Bonds4

About 3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline

3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline (PubChem CID 63502175) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline
PubChem CID63502175
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC Name3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline
SMILESCC(C)(C)C1CCN(CCNc2cccc(Br)c2)CC1
InChIInChI=1S/C17H27BrN2/c1-17(2,3)14-7-10-20(11-8-14)12-9-19-16-6-4-5-15(18)13-16/h4-6,13-14,19H,7-12H2,1-3H3
InChIKeyWLHXZHLICHTZCW-UHFFFAOYSA-N
XLogP4.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-tert-butylpiperidin-1-yl)ethyl]-3-chloroaniline
CID 63501829
3-bromo-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]aniline
CID 62561539
3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline
CID 62559315
3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 59590019
3-bromo-N-(4-tert-butylcyclohexyl)aniline
CID 28546222
3-bromo-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]aniline
CID 62560814
N-[2-(4-tert-butylpiperidin-1-yl)ethyl]-2-chloroaniline
CID 63502704
N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-fluoroaniline
CID 62556361
3-fluoro-N-[2-(4-methylazepan-1-yl)ethyl]aniline
CID 55249992
3-bromo-N-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]aniline
CID 63024508
4-bromo-N-[2-(4-ethylpiperidin-1-yl)ethyl]aniline
CID 63501719
3-(2,2-dimethylpropyl)-N-[2-(3-methylpyrrolidin-1-yl)ethyl]aniline
CID 142217258

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline (CID 63502175) is 3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline is CC(C)(C)C1CCN(CCNc2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline?
The InChIKey is WLHXZHLICHTZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-17(2,3)14-7-10-20(11-8-14)12-9-19-16-6-4-5-15(18)13-16/h4-6,13-14,19H,7-12H2,1-3H3.
What are the key properties of 3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline?
3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline has a molecular weight of 339.32 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline is sourced from PubChem (CID 63502175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).