1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine

C14H21N3O2 — CID 882595

IUPAC1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H21N3O2/c1-12(2)16-8-6-15(7-9-16)11-13-4-3-5-14(10-13)17(18)19/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyUOWJZUOFTGCKEW-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.12
Rot. Bonds4

About 1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine

1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine (PubChem CID 882595) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine
PubChem CID882595
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H21N3O2/c1-12(2)16-8-6-15(7-9-16)11-13-4-3-5-14(10-13)17(18)19/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyUOWJZUOFTGCKEW-UHFFFAOYSA-N
XLogP2.12
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
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

Phenylpropylamine derivative 3
CID 46212857
N-methyl-1-(3-nitrophenyl)methanamine
CID 409439
LY 97241
CID 175064
2-Methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 60509567
1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
1-(Cyclohexylmethyl)-4-(4-nitrophenyl)piperazine
CID 2845860
1-(3-Methyl-4-nitrophenyl)piperidine
CID 8146215
N,N,N-Trimethyl-2-(4-nitrophenyl)prop-2-en-1-aminium iodide
CID 15294225
Methyl((3-nitrophenyl)methyl)amine hydrochloride
CID 522947
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine
CID 2775751
(4-Nitrobenzyl)trimethylammonium chloride
CID 16211872
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine (CID 882595) is 1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine?
The InChIKey is UOWJZUOFTGCKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-12(2)16-8-6-15(7-9-16)11-13-4-3-5-14(10-13)17(18)19/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of 1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine?
1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine has a molecular weight of 263.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 882595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).