N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid

C20H32N2O6 — CID 173432906

IUPACN-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
SMILESCCCCCCCN(C)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H30N2O2.C2H2O4/c1-3-4-5-6-8-15-19(2)16-9-7-10-17-11-13-18(14-12-17)20(21)22;3-1(4)2(5)6/h11-14H,3-10,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZWNMOWFSBPGPRU-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.98
Rot. Bonds12

About N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid

N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid (PubChem CID 173432906) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
PubChem CID173432906
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC NameN-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
SMILESCCCCCCCN(C)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H30N2O2.C2H2O4/c1-3-4-5-6-8-15-19(2)16-9-7-10-17-11-13-18(14-12-17)20(21)22;3-1(4)2(5)6/h11-14H,3-10,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZWNMOWFSBPGPRU-UHFFFAOYSA-N
XLogP3.98
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.98
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

2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine
CID 173432931
bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
CID 173432190
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate
CID 88747523
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid?
The IUPAC name of N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid (CID 173432906) is N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid.
What is the SMILES notation for N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid?
The canonical SMILES for N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid is CCCCCCCN(C)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O.
What is the InChIKey of N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid?
The InChIKey is ZWNMOWFSBPGPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2.C2H2O4/c1-3-4-5-6-8-15-19(2)16-9-7-10-17-11-13-18(14-12-17)20(21)22;3-1(4)2(5)6/h11-14H,3-10,15-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid?
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid has a molecular weight of 396.48 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid is sourced from PubChem (CID 173432906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).