4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate

C27H36Br2N2O2 — CID 167691603

IUPAC4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate
SMILESCC1(c2ccc(Br)cc2)CCNCC1.CCOC(=O)N1CCC(C)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO2.C12H16BrN/c1-3-19-14(18)17-10-8-15(2,9-11-17)12-4-6-13(16)7-5-12;1-12(6-8-14-9-7-12)10-2-4-11(13)5-3-10/h4-7H,3,8-11H2,1-2H3;2-5,14H,6-9H2,1H3
InChIKeyXAJYLOPRFUNHGT-UHFFFAOYSA-N
MW580.41 g/mol
LogP7.05
Rot. Bonds3

About 4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate

4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate (PubChem CID 167691603) has the molecular formula C27H36Br2N2O2 and a molecular weight of 580.41 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate
PubChem CID167691603
Molecular FormulaC27H36Br2N2O2
Molecular Weight580.41 g/mol
Exact Mass578.11
IUPAC Name4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate
SMILESCC1(c2ccc(Br)cc2)CCNCC1.CCOC(=O)N1CCC(C)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H20BrNO2.C12H16BrN/c1-3-19-14(18)17-10-8-15(2,9-11-17)12-4-6-13(16)7-5-12;1-12(6-8-14-9-7-12)10-2-4-11(13)5-3-10/h4-7H,3,8-11H2,1-2H3;2-5,14H,6-9H2,1H3
InChIKeyXAJYLOPRFUNHGT-UHFFFAOYSA-N
XLogP7.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.41
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate?
The IUPAC name of 4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate (CID 167691603) is 4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for 4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for 4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate is CC1(c2ccc(Br)cc2)CCNCC1.CCOC(=O)N1CCC(C)(c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate?
The InChIKey is XAJYLOPRFUNHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2.C12H16BrN/c1-3-19-14(18)17-10-8-15(2,9-11-17)12-4-6-13(16)7-5-12;1-12(6-8-14-9-7-12)10-2-4-11(13)5-3-10/h4-7H,3,8-11H2,1-2H3;2-5,14H,6-9H2,1H3.
What are the key properties of 4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate?
4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate has a molecular weight of 580.41 g/mol, XLogP of 7.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 167691603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).