2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride

C16H25Br2Cl2N3O — CID 171286163

IUPAC2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1c(Br)cc(Br)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H23Br2N3O.2ClH/c17-12-9-13(15(19)14(18)10-12)16(11-1-7-22-8-2-11)21-5-3-20-4-6-21;;/h9-11,16,20H,1-8,19H2;2*1H/t16-;;/m1../s1
InChIKeyFLVONSNMXGUWJD-GGMCWBHBSA-N
MW506.11 g/mol
LogP4.01
Rot. Bonds3

About 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride

2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride (PubChem CID 171286163) has the molecular formula C16H25Br2Cl2N3O and a molecular weight of 506.11 g/mol. Its IUPAC name is 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride.

Molecular Properties

Compound Name2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride
PubChem CID171286163
Molecular FormulaC16H25Br2Cl2N3O
Molecular Weight506.11 g/mol
Exact Mass502.97
IUPAC Name2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1c(Br)cc(Br)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H23Br2N3O.2ClH/c17-12-9-13(15(19)14(18)10-12)16(11-1-7-22-8-2-11)21-5-3-20-4-6-21;;/h9-11,16,20H,1-8,19H2;2*1H/t16-;;/m1../s1
InChIKeyFLVONSNMXGUWJD-GGMCWBHBSA-N
XLogP4.01
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.11
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297739
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171289453
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171288124
1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278487
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290128
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171289452
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride?
The IUPAC name of 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride (CID 171286163) is 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride.
What is the SMILES notation for 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride?
The canonical SMILES for 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride is Cl.Cl.Nc1c(Br)cc(Br)cc1[C@@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride?
The InChIKey is FLVONSNMXGUWJD-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H23Br2N3O.2ClH/c17-12-9-13(15(19)14(18)10-12)16(11-1-7-22-8-2-11)21-5-3-20-4-6-21;;/h9-11,16,20H,1-8,19H2;2*1H/t16-;;/m1../s1.
What are the key properties of 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride?
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride has a molecular weight of 506.11 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride is sourced from PubChem (CID 171286163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).