1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane

C21H33BrN2O — CID 170638619

IUPAC1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane
SMILESCC.NC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1
InChIInChI=1S/C19H27BrN2O.C2H6/c20-17-6-8-18(9-7-17)23-14-16-13-22(11-10-19(16)21)12-15-4-2-1-3-5-15;1-2/h1-6,16,18-19H,7-14,21H2;1-2H3
InChIKeyXQTGZUVSKYHOLE-UHFFFAOYSA-N
MW409.41 g/mol
LogP4.71
Rot. Bonds5

About 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane

1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane (PubChem CID 170638619) has the molecular formula C21H33BrN2O and a molecular weight of 409.41 g/mol. Its IUPAC name is 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane.

Molecular Properties

Compound Name1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane
PubChem CID170638619
Molecular FormulaC21H33BrN2O
Molecular Weight409.41 g/mol
Exact Mass408.18
IUPAC Name1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane
SMILESCC.NC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1
InChIInChI=1S/C19H27BrN2O.C2H6/c20-17-6-8-18(9-7-17)23-14-16-13-22(11-10-19(16)21)12-15-4-2-1-3-5-15;1-2/h1-6,16,18-19H,7-14,21H2;1-2H3
InChIKeyXQTGZUVSKYHOLE-UHFFFAOYSA-N
XLogP4.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane?
The IUPAC name of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane (CID 170638619) is 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane.
What is the SMILES notation for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane?
The canonical SMILES for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane is CC.NC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1.
What is the InChIKey of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane?
The InChIKey is XQTGZUVSKYHOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O.C2H6/c20-17-6-8-18(9-7-17)23-14-16-13-22(11-10-19(16)21)12-15-4-2-1-3-5-15;1-2/h1-6,16,18-19H,7-14,21H2;1-2H3.
What are the key properties of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane?
1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane has a molecular weight of 409.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane is sourced from PubChem (CID 170638619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).