N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine

C19H23N3O5 — CID 14645095

IUPACN-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
SMILESCN(CCCCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O5/c1-20(14-12-16-4-6-17(7-5-16)21(23)24)13-2-3-15-27-19-10-8-18(9-11-19)22(25)26/h4-11H,2-3,12-15H2,1H3
InChIKeyIPLLWIZMHGMEIQ-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.84
Rot. Bonds11

About N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine

N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine (PubChem CID 14645095) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
PubChem CID14645095
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC NameN-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
SMILESCN(CCCCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O5/c1-20(14-12-16-4-6-17(7-5-16)21(23)24)13-2-3-15-27-19-10-8-18(9-11-19)22(25)26/h4-11H,2-3,12-15H2,1H3
InChIKeyIPLLWIZMHGMEIQ-UHFFFAOYSA-N
XLogP3.84
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
The IUPAC name of N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine (CID 14645095) is N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine.
What is the SMILES notation for N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
The canonical SMILES for N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine is CN(CCCCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
The InChIKey is IPLLWIZMHGMEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-20(14-12-16-4-6-17(7-5-16)21(23)24)13-2-3-15-27-19-10-8-18(9-11-19)22(25)26/h4-11H,2-3,12-15H2,1H3.
What are the key properties of N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine?
N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine has a molecular weight of 373.41 g/mol, XLogP of 3.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine is sourced from PubChem (CID 14645095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).