2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride

C16H27Br2Cl2N3 — CID 171309906

IUPAC2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride
SMILESCC(C)CC[C@@H](c1cc(Br)cc(Br)c1N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25Br2N3.2ClH/c1-11(2)3-4-15(21-7-5-20-6-8-21)13-9-12(17)10-14(18)16(13)19;;/h9-11,15,20H,3-8,19H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyPNXVNDXMWUTQNP-CKUXDGONSA-N
MW492.13 g/mol
LogP5.02
Rot. Bonds5

About 2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride

2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride (PubChem CID 171309906) has the molecular formula C16H27Br2Cl2N3 and a molecular weight of 492.13 g/mol. Its IUPAC name is 2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride.

Molecular Properties

Compound Name2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride
PubChem CID171309906
Molecular FormulaC16H27Br2Cl2N3
Molecular Weight492.13 g/mol
Exact Mass488.99
IUPAC Name2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride
SMILESCC(C)CC[C@@H](c1cc(Br)cc(Br)c1N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25Br2N3.2ClH/c1-11(2)3-4-15(21-7-5-20-6-8-21)13-9-12(17)10-14(18)16(13)19;;/h9-11,15,20H,3-8,19H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyPNXVNDXMWUTQNP-CKUXDGONSA-N
XLogP5.02
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.13
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-6-[(1R)-1-piperazin-1-ylpentyl]aniline;dihydrochloride
CID 171307375
2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride
CID 171302387
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171303349
1-[(1S)-1-(5-bromo-2-chlorophenyl)-4-methylpentyl]piperazine
CID 171310107
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
1-[(1S)-1-(2-bromophenyl)-4-methylpentyl]piperazine
CID 171309839
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-4-methylpentyl]piperazine
CID 171310767
4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride
CID 171310498
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310148
2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309928
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311002

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride?
The IUPAC name of 2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride (CID 171309906) is 2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride.
What is the SMILES notation for 2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride?
The canonical SMILES for 2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride is CC(C)CC[C@@H](c1cc(Br)cc(Br)c1N)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride?
The InChIKey is PNXVNDXMWUTQNP-CKUXDGONSA-N. The full InChI is InChI=1S/C16H25Br2N3.2ClH/c1-11(2)3-4-15(21-7-5-20-6-8-21)13-9-12(17)10-14(18)16(13)19;;/h9-11,15,20H,3-8,19H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride?
2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride has a molecular weight of 492.13 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride is sourced from PubChem (CID 171309906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).