(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine

C14H21N3O3 — CID 104976168

IUPAC(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine
SMILESCCCOc1cccc(N2CCN[C@H](C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-3-9-20-13-6-4-5-12(14(13)17(18)19)16-8-7-15-11(2)10-16/h4-6,11,15H,3,7-10H2,1-2H3/t11-/m1/s1
InChIKeyYHTHEZXHVQFYTN-LLVKDONJSA-N
MW279.34 g/mol
LogP2.18
Rot. Bonds5

About (3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine

(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine (PubChem CID 104976168) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine.

Molecular Properties

Compound Name(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine
PubChem CID104976168
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine
SMILESCCCOc1cccc(N2CCN[C@H](C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-3-9-20-13-6-4-5-12(14(13)17(18)19)16-8-7-15-11(2)10-16/h4-6,11,15H,3,7-10H2,1-2H3/t11-/m1/s1
InChIKeyYHTHEZXHVQFYTN-LLVKDONJSA-N
XLogP2.18
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976212
(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol
CID 107225458
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
CID 113423410
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
CID 104977460
1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 98291452
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one
CID 84600030
(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205
4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one
CID 91648240
2-nitro-1,3-dioctoxybenzene
CID 537243

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine?
The IUPAC name of (3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine (CID 104976168) is (3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine.
What is the SMILES notation for (3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine?
The canonical SMILES for (3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine is CCCOc1cccc(N2CCN[C@H](C)C2)c1[N+](=O)[O-].
What is the InChIKey of (3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine?
The InChIKey is YHTHEZXHVQFYTN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-9-20-13-6-4-5-12(14(13)17(18)19)16-8-7-15-11(2)10-16/h4-6,11,15H,3,7-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine?
(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine has a molecular weight of 279.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine is sourced from PubChem (CID 104976168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).