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

C18H21N3O5 — CID 122181602

IUPACN-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine
SMILESCN(CCCCOc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5/c1-19(14-15-4-6-16(7-5-15)20(22)23)12-2-3-13-26-18-10-8-17(9-11-18)21(24)25/h4-11H,2-3,12-14H2,1H3
InChIKeyHFJPRVFMQKUCLB-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.79
Rot. Bonds10

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

N-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine (PubChem CID 122181602) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine
PubChem CID122181602
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC NameN-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine
SMILESCN(CCCCOc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5/c1-19(14-15-4-6-16(7-5-15)20(22)23)12-2-3-13-26-18-10-8-17(9-11-18)21(24)25/h4-11H,2-3,12-14H2,1H3
InChIKeyHFJPRVFMQKUCLB-UHFFFAOYSA-N
XLogP3.79
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.79
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-[(4-nitrophenyl)methyl]butan-1-amine?
The IUPAC name of N-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine (CID 122181602) is N-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine.
What is the SMILES notation for N-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine?
The canonical SMILES for N-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine is CN(CCCCOc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine?
The InChIKey is HFJPRVFMQKUCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-19(14-15-4-6-16(7-5-15)20(22)23)12-2-3-13-26-18-10-8-17(9-11-18)21(24)25/h4-11H,2-3,12-14H2,1H3.
What are the key properties of N-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine?
N-methyl-4-(4-nitrophenoxy)-N-[(4-nitrophenyl)methyl]butan-1-amine has a molecular weight of 359.38 g/mol, XLogP of 3.79, 10 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-[(4-nitrophenyl)methyl]butan-1-amine is sourced from PubChem (CID 122181602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).