N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid

C16H24N2O6 — CID 173432870

IUPACN,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
SMILESCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O2.C2H2O4/c1-3-15(4-2)12-6-5-7-13-8-10-14(11-9-13)16(17)18;3-1(4)2(5)6/h8-11H,3-7,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPCEYCWMIGKFXCL-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.41
Rot. Bonds8

About N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid

N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid (PubChem CID 173432870) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
PubChem CID173432870
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC NameN,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
SMILESCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O2.C2H2O4/c1-3-15(4-2)12-6-5-7-13-8-10-14(11-9-13)16(17)18;3-1(4)2(5)6/h8-11H,3-7,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPCEYCWMIGKFXCL-UHFFFAOYSA-N
XLogP2.41
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
CID 173432190
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine
CID 173432931
N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate
CID 18531946
N,N-diethyl-12-phenyldodecan-1-amine;hydrate
CID 173447962
ethane;1-nitro-4-propylbenzene
CID 123575523
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene
CID 159001909
N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate
CID 110169527
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid?
The IUPAC name of N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid (CID 173432870) is N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid.
What is the SMILES notation for N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid?
The canonical SMILES for N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid is CCN(CC)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O.
What is the InChIKey of N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid?
The InChIKey is PCEYCWMIGKFXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.C2H2O4/c1-3-15(4-2)12-6-5-7-13-8-10-14(11-9-13)16(17)18;3-1(4)2(5)6/h8-11H,3-7,12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid?
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid has a molecular weight of 340.38 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid is sourced from PubChem (CID 173432870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).