(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine

C13H19N3O3 — CID 104977178

IUPAC(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine
SMILESCOc1cc(CN2CCN[C@@H](C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-10-8-15(4-3-14-10)9-11-5-12(16(17)18)7-13(6-11)19-2/h5-7,10,14H,3-4,8-9H2,1-2H3/t10-/m0/s1
InChIKeyQYHUUVFESPGKSP-JTQLQIEISA-N
MW265.31 g/mol
LogP1.40
Rot. Bonds4

About (3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine

(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine (PubChem CID 104977178) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine
PubChem CID104977178
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine
SMILESCOc1cc(CN2CCN[C@@H](C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-10-8-15(4-3-14-10)9-11-5-12(16(17)18)7-13(6-11)19-2/h5-7,10,14H,3-4,8-9H2,1-2H3/t10-/m0/s1
InChIKeyQYHUUVFESPGKSP-JTQLQIEISA-N
XLogP1.40
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.40
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

1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine
CID 81154820
(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
CID 81166124
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
1-[4-[(3-methoxy-5-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 115315508
3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
CID 166643113
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine (CID 104977178) is (3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine is COc1cc(CN2CCN[C@@H](C)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of (3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine?
The InChIKey is QYHUUVFESPGKSP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10-8-15(4-3-14-10)9-11-5-12(16(17)18)7-13(6-11)19-2/h5-7,10,14H,3-4,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine?
(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine has a molecular weight of 265.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 104977178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).