(3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine

C14H21N3O2 — CID 170459827

IUPAC(3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
SMILESC[C@H]1CN(CCCc2ccc([N+](=O)[O-])cc2)CCN1
InChIInChI=1S/C14H21N3O2/c1-12-11-16(10-8-15-12)9-2-3-13-4-6-14(7-5-13)17(18)19/h4-7,12,15H,2-3,8-11H2,1H3/t12-/m0/s1
InChIKeyWVAUDROOQIFTNL-LBPRGKRZSA-N
MW263.34 g/mol
LogP1.82
Rot. Bonds5

About (3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine

(3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine (PubChem CID 170459827) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
PubChem CID170459827
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
SMILESC[C@H]1CN(CCCc2ccc([N+](=O)[O-])cc2)CCN1
InChIInChI=1S/C14H21N3O2/c1-12-11-16(10-8-15-12)9-2-3-13-4-6-14(7-5-13)17(18)19/h4-7,12,15H,2-3,8-11H2,1H3/t12-/m0/s1
InChIKeyWVAUDROOQIFTNL-LBPRGKRZSA-N
XLogP1.82
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.82
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

(3R)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
CID 170459829
(2R)-2-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
CID 170459835
(3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine
CID 68527749
3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
CID 166643113
(3S)-3-methyl-1-(2-phenylethyl)piperazine
CID 95243884
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine
CID 104977178
(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
2-cyclopropyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 86694464
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine?
The IUPAC name of (3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine (CID 170459827) is (3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine.
What is the SMILES notation for (3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine?
The canonical SMILES for (3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine is C[C@H]1CN(CCCc2ccc([N+](=O)[O-])cc2)CCN1.
What is the InChIKey of (3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine?
The InChIKey is WVAUDROOQIFTNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-12-11-16(10-8-15-12)9-2-3-13-4-6-14(7-5-13)17(18)19/h4-7,12,15H,2-3,8-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine?
(3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine has a molecular weight of 263.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine is sourced from PubChem (CID 170459827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).