4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine

C27H38Br2N2O2 — CID 159130544

IUPAC4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine
SMILESCOC1(c2ccc(Br)cc2)CCN(C(C)C)CC1.COC1(c2ccc(Br)cc2)CCNCC1
InChIInChI=1S/C15H22BrNO.C12H16BrNO/c1-12(2)17-10-8-15(18-3,9-11-17)13-4-6-14(16)7-5-13;1-15-12(6-8-14-9-7-12)10-2-4-11(13)5-3-10/h4-7,12H,8-11H2,1-3H3;2-5,14H,6-9H2,1H3
InChIKeyKGVIRVWAHWHFJB-UHFFFAOYSA-N
MW582.42 g/mol
LogP6.47
Rot. Bonds5

About 4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine

4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine (PubChem CID 159130544) has the molecular formula C27H38Br2N2O2 and a molecular weight of 582.42 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine
PubChem CID159130544
Molecular FormulaC27H38Br2N2O2
Molecular Weight582.42 g/mol
Exact Mass580.13
IUPAC Name4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine
SMILESCOC1(c2ccc(Br)cc2)CCN(C(C)C)CC1.COC1(c2ccc(Br)cc2)CCNCC1
InChIInChI=1S/C15H22BrNO.C12H16BrNO/c1-12(2)17-10-8-15(18-3,9-11-17)13-4-6-14(16)7-5-13;1-15-12(6-8-14-9-7-12)10-2-4-11(13)5-3-10/h4-7,12H,8-11H2,1-3H3;2-5,14H,6-9H2,1H3
InChIKeyKGVIRVWAHWHFJB-UHFFFAOYSA-N
XLogP6.47
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.42
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine?
The IUPAC name of 4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine (CID 159130544) is 4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine?
The canonical SMILES for 4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine is COC1(c2ccc(Br)cc2)CCN(C(C)C)CC1.COC1(c2ccc(Br)cc2)CCNCC1.
What is the InChIKey of 4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine?
The InChIKey is KGVIRVWAHWHFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO.C12H16BrNO/c1-12(2)17-10-8-15(18-3,9-11-17)13-4-6-14(16)7-5-13;1-15-12(6-8-14-9-7-12)10-2-4-11(13)5-3-10/h4-7,12H,8-11H2,1-3H3;2-5,14H,6-9H2,1H3.
What are the key properties of 4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine?
4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine has a molecular weight of 582.42 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine is sourced from PubChem (CID 159130544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).