6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride

C15H22Cl3N3O3 — CID 171299265

IUPAC6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(Cl)c(O)c1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H20ClN3O3.2ClH/c16-11-3-4-12(19(21)22)14(15(11)20)13(9-10-1-2-10)18-7-5-17-6-8-18;;/h3-4,10,13,17,20H,1-2,5-9H2;2*1H/t13-;;/m0../s1
InChIKeyIXZIFEQVIHXGIF-GXKRWWSZSA-N
MW398.72 g/mol
LogP3.54
Rot. Bonds5

About 6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride

6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride (PubChem CID 171299265) has the molecular formula C15H22Cl3N3O3 and a molecular weight of 398.72 g/mol. Its IUPAC name is 6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride
PubChem CID171299265
Molecular FormulaC15H22Cl3N3O3
Molecular Weight398.72 g/mol
Exact Mass397.07
IUPAC Name6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(Cl)c(O)c1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H20ClN3O3.2ClH/c16-11-3-4-12(19(21)22)14(15(11)20)13(9-10-1-2-10)18-7-5-17-6-8-18;;/h3-4,10,13,17,20H,1-2,5-9H2;2*1H/t13-;;/m0../s1
InChIKeyIXZIFEQVIHXGIF-GXKRWWSZSA-N
XLogP3.54
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.72
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol
CID 171299266
3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol
CID 171297705
6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol
CID 171301734
1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171272643
1-[(1R)-1-(2-chloro-5-nitrophenyl)-2-cyclopropylethyl]piperazine
CID 171291282
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride
CID 171299305
1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171283788
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301685
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301784
1-[(1R)-2-cyclopropyl-1-(2,6-dichlorophenyl)ethyl]piperazine
CID 171284986
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301689

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride?
The IUPAC name of 6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride (CID 171299265) is 6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride.
What is the SMILES notation for 6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride?
The canonical SMILES for 6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(Cl)c(O)c1[C@H](CC1CC1)N1CCNCC1.
What is the InChIKey of 6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride?
The InChIKey is IXZIFEQVIHXGIF-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H20ClN3O3.2ClH/c16-11-3-4-12(19(21)22)14(15(11)20)13(9-10-1-2-10)18-7-5-17-6-8-18;;/h3-4,10,13,17,20H,1-2,5-9H2;2*1H/t13-;;/m0../s1.
What are the key properties of 6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride?
6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride has a molecular weight of 398.72 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride is sourced from PubChem (CID 171299265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).