2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride

C15H23Cl2N3O3 — CID 171301689

IUPAC2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@@H](C2CC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C15H21N3O3.2ClH/c1-10-2-5-12(18(20)21)13(15(10)19)14(11-3-4-11)17-8-6-16-7-9-17;;/h2,5,11,14,16,19H,3-4,6-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyIVZCPXQHRUANFQ-FMOMHUKBSA-N
MW364.27 g/mol
LogP2.81
Rot. Bonds4

About 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride

2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride (PubChem CID 171301689) has the molecular formula C15H23Cl2N3O3 and a molecular weight of 364.27 g/mol. Its IUPAC name is 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride
PubChem CID171301689
Molecular FormulaC15H23Cl2N3O3
Molecular Weight364.27 g/mol
Exact Mass363.11
IUPAC Name2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@@H](C2CC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C15H21N3O3.2ClH/c1-10-2-5-12(18(20)21)13(15(10)19)14(11-3-4-11)17-8-6-16-7-9-17;;/h2,5,11,14,16,19H,3-4,6-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyIVZCPXQHRUANFQ-FMOMHUKBSA-N
XLogP2.81
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 52.81
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

2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol
CID 171299212
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol
CID 171299202
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301709
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301685
6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol
CID 171301734
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
CID 171298409
6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride
CID 171300529
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
CID 171298010
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
CID 171300893
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride?
The IUPAC name of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride (CID 171301689) is 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride.
What is the SMILES notation for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride?
The canonical SMILES for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride is Cc1ccc([N+](=O)[O-])c([C@@H](C2CC2)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride?
The InChIKey is IVZCPXQHRUANFQ-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H21N3O3.2ClH/c1-10-2-5-12(18(20)21)13(15(10)19)14(11-3-4-11)17-8-6-16-7-9-17;;/h2,5,11,14,16,19H,3-4,6-9H2,1H3;2*1H/t14-;;/m1../s1.
What are the key properties of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride?
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride has a molecular weight of 364.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride is sourced from PubChem (CID 171301689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).