5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride

C16H27BrCl2N2O — CID 171310144

IUPAC5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCC(C)CC[C@@H](c1ccc(Br)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2O.2ClH/c1-12(2)3-6-15(19-9-7-18-8-10-19)14-5-4-13(17)11-16(14)20;;/h4-5,11-12,15,18,20H,3,6-10H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyNZXGGGARUVLDPN-CKUXDGONSA-N
MW414.22 g/mol
LogP4.38
Rot. Bonds5

About 5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride

5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride (PubChem CID 171310144) has the molecular formula C16H27BrCl2N2O and a molecular weight of 414.22 g/mol. Its IUPAC name is 5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
PubChem CID171310144
Molecular FormulaC16H27BrCl2N2O
Molecular Weight414.22 g/mol
Exact Mass412.07
IUPAC Name5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCC(C)CC[C@@H](c1ccc(Br)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2O.2ClH/c1-12(2)3-6-15(19-9-7-18-8-10-19)14-5-4-13(17)11-16(14)20;;/h4-5,11-12,15,18,20H,3,6-10H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyNZXGGGARUVLDPN-CKUXDGONSA-N
XLogP4.38
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171164499
5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
5-bromo-2-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309087
5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171307789
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181875
5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310598
5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438
1-[(1S)-1-(5-bromo-2-chlorophenyl)-4-methylpentyl]piperazine
CID 171310107
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306047
(3R)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306792
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-4-methylpentyl]piperazine
CID 171310767

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The IUPAC name of 5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride (CID 171310144) is 5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride.
What is the SMILES notation for 5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The canonical SMILES for 5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride is CC(C)CC[C@@H](c1ccc(Br)cc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The InChIKey is NZXGGGARUVLDPN-CKUXDGONSA-N. The full InChI is InChI=1S/C16H25BrN2O.2ClH/c1-12(2)3-6-15(19-9-7-18-8-10-19)14-5-4-13(17)11-16(14)20;;/h4-5,11-12,15,18,20H,3,6-10H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride has a molecular weight of 414.22 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride is sourced from PubChem (CID 171310144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).