N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine

C22H40N3O4P — CID 24887656

IUPACN-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine
SMILESCCCCN(CCCC)P(=O)(Oc1ccc([N+](=O)[O-])cc1)N(CCCC)CCCC
InChIInChI=1S/C22H40N3O4P/c1-5-9-17-23(18-10-6-2)30(28,24(19-11-7-3)20-12-8-4)29-22-15-13-21(14-16-22)25(26)27/h13-16H,5-12,17-20H2,1-4H3
InChIKeyOKIKHLXDIRNVRX-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.89
Rot. Bonds17

About N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine

N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine (PubChem CID 24887656) has the molecular formula C22H40N3O4P and a molecular weight of 441.55 g/mol. Its IUPAC name is N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine
PubChem CID24887656
Molecular FormulaC22H40N3O4P
Molecular Weight441.55 g/mol
Exact Mass441.28
IUPAC NameN-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine
SMILESCCCCN(CCCC)P(=O)(Oc1ccc([N+](=O)[O-])cc1)N(CCCC)CCCC
InChIInChI=1S/C22H40N3O4P/c1-5-9-17-23(18-10-6-2)30(28,24(19-11-7-3)20-12-8-4)29-22-15-13-21(14-16-22)25(26)27/h13-16H,5-12,17-20H2,1-4H3
InChIKeyOKIKHLXDIRNVRX-UHFFFAOYSA-N
XLogP6.89
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
didecyl (4-nitrophenyl) phosphate
CID 71347067
1-[ethyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 23274934
1-nitro-4-octadecoxybenzene
CID 4258205
(4-nitrophenyl) phosphate
CID 4686862
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365
dibutyl-[dibutyl-(4-nitrophenoxy)stannyl]oxy-(4-nitrophenoxy)stannane
CID 71371987
N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine
CID 100981089
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359
methyl (4-nitrophenyl) 3-nonoxypropyl phosphate
CID 130187496
N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347461
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine?
The IUPAC name of N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine (CID 24887656) is N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine?
The canonical SMILES for N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine is CCCCN(CCCC)P(=O)(Oc1ccc([N+](=O)[O-])cc1)N(CCCC)CCCC.
What is the InChIKey of N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine?
The InChIKey is OKIKHLXDIRNVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N3O4P/c1-5-9-17-23(18-10-6-2)30(28,24(19-11-7-3)20-12-8-4)29-22-15-13-21(14-16-22)25(26)27/h13-16H,5-12,17-20H2,1-4H3.
What are the key properties of N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine?
N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine has a molecular weight of 441.55 g/mol, XLogP of 6.89, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine is sourced from PubChem (CID 24887656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).