1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride

C15H23Cl2N3O2 — CID 171272643

IUPAC1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccccc1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H21N3O2.2ClH/c19-18(20)14-4-2-1-3-13(14)15(11-12-5-6-12)17-9-7-16-8-10-17;;/h1-4,12,15-16H,5-11H2;2*1H/t15-;;/m0../s1
InChIKeyHVFIRLGNYTTZKU-CKUXDGONSA-N
MW348.27 g/mol
LogP3.18
Rot. Bonds5

About 1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171272643) has the molecular formula C15H23Cl2N3O2 and a molecular weight of 348.27 g/mol. Its IUPAC name is 1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171272643
Molecular FormulaC15H23Cl2N3O2
Molecular Weight348.27 g/mol
Exact Mass347.12
IUPAC Name1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccccc1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H21N3O2.2ClH/c19-18(20)14-4-2-1-3-13(14)15(11-12-5-6-12)17-9-7-16-8-10-17;;/h1-4,12,15-16H,5-11H2;2*1H/t15-;;/m0../s1
InChIKeyHVFIRLGNYTTZKU-CKUXDGONSA-N
XLogP3.18
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.18
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

1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171285255
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine
CID 171285254
1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171272631
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069
1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
CID 171272628
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride
CID 171299305
1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171272637
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301784
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171287332
1-[(1R)-1-(2-chloro-5-nitrophenyl)-2-cyclopropylethyl]piperazine
CID 171291282
6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride
CID 171299265
1-[(1S)-2-cyclopropyl-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165085

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride (CID 171272643) is 1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccccc1[C@H](CC1CC1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is HVFIRLGNYTTZKU-CKUXDGONSA-N. The full InChI is InChI=1S/C15H21N3O2.2ClH/c19-18(20)14-4-2-1-3-13(14)15(11-12-5-6-12)17-9-7-16-8-10-17;;/h1-4,12,15-16H,5-11H2;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 348.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171272643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).