N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine

C16H26N4O2 — CID 141409024

IUPACN,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
SMILESCCN(CC)CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H26N4O2/c1-3-17(4-2)9-10-18-11-13-19(14-12-18)15-5-7-16(8-6-15)20(21)22/h5-8H,3-4,9-14H2,1-2H3
InChIKeyQCSMCANFFABFKN-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.06
Rot. Bonds7

About N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine

N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine (PubChem CID 141409024) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
PubChem CID141409024
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC NameN,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
SMILESCCN(CC)CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H26N4O2/c1-3-17(4-2)9-10-18-11-13-19(14-12-18)15-5-7-16(8-6-15)20(21)22/h5-8H,3-4,9-14H2,1-2H3
InChIKeyQCSMCANFFABFKN-UHFFFAOYSA-N
XLogP2.06
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
CID 31753109
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
1-(1-ethylpiperidin-4-yl)-4-(4-nitrophenyl)piperazine
CID 30983093
2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid
CID 23171931

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine (CID 141409024) is N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine is CCN(CC)CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine?
The InChIKey is QCSMCANFFABFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-3-17(4-2)9-10-18-11-13-19(14-12-18)15-5-7-16(8-6-15)20(21)22/h5-8H,3-4,9-14H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine?
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine has a molecular weight of 306.41 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 141409024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).