1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride

C15H24Cl3N3O2 — CID 171309176

IUPAC1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride
SMILESCCCC[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22ClN3O2.2ClH/c1-2-3-4-14(18-9-7-17-8-10-18)12-5-6-13(16)15(11-12)19(20)21;;/h5-6,11,14,17H,2-4,7-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeySVCABRGLDBAKML-UTLKBRERSA-N
MW384.74 g/mol
LogP4.23
Rot. Bonds6

About 1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride

1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride (PubChem CID 171309176) has the molecular formula C15H24Cl3N3O2 and a molecular weight of 384.74 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride
PubChem CID171309176
Molecular FormulaC15H24Cl3N3O2
Molecular Weight384.74 g/mol
Exact Mass383.09
IUPAC Name1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride
SMILESCCCC[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22ClN3O2.2ClH/c1-2-3-4-14(18-9-7-17-8-10-18)12-5-6-13(16)15(11-12)19(20)21;;/h5-6,11,14,17H,2-4,7-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeySVCABRGLDBAKML-UTLKBRERSA-N
XLogP4.23
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189608
(2R)-2-(4-chloro-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183496
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
CID 171278354
1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171278382
1-[(1S)-1-(4-chloro-3-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305349
2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171286533
1-[(1S)-1-(3-chlorophenyl)pentyl]piperazine;dihydrochloride
CID 171308680
3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171308750
1-[(1R)-1-(3-chloro-4-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171307770
1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine
CID 171309205
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride (CID 171309176) is 1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride is CCCC[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride?
The InChIKey is SVCABRGLDBAKML-UTLKBRERSA-N. The full InChI is InChI=1S/C15H22ClN3O2.2ClH/c1-2-3-4-14(18-9-7-17-8-10-18)12-5-6-13(16)15(11-12)19(20)21;;/h5-6,11,14,17H,2-4,7-10H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride has a molecular weight of 384.74 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).