bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine

C17H20N3O7P — CID 140973090

IUPACbis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine
SMILESNCP(=O)(OCCc1ccc([N+](=O)[O-])cc1)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N3O7P/c18-13-28(25,26-11-9-14-1-5-16(6-2-14)19(21)22)27-12-10-15-3-7-17(8-4-15)20(23)24/h1-8H,9-13,18H2
InChIKeyWQRBIDRTATYINM-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.43
Rot. Bonds11

About bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine

bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine (PubChem CID 140973090) has the molecular formula C17H20N3O7P and a molecular weight of 409.34 g/mol. Its IUPAC name is bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine.

Molecular Properties

Compound Namebis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine
PubChem CID140973090
Molecular FormulaC17H20N3O7P
Molecular Weight409.34 g/mol
Exact Mass409.10
IUPAC Namebis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine
SMILESNCP(=O)(OCCc1ccc([N+](=O)[O-])cc1)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N3O7P/c18-13-28(25,26-11-9-14-1-5-16(6-2-14)19(21)22)27-12-10-15-3-7-17(8-4-15)20(23)24/h1-8H,9-13,18H2
InChIKeyWQRBIDRTATYINM-UHFFFAOYSA-N
XLogP3.43
TPSA147.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
dibenzyl 2-(4-nitrophenyl)ethyl phosphate
CID 141046350
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
4-chloro-N-[[dichloro-[[4-chlorobutyl(methyl)amino]-[2-(4-nitrophenyl)ethoxy]phosphoryl]methyl]-[2-(4-nitrophenyl)ethoxy]phosphoryl]-N-methylbutan-1-amine
CID 54588718
4-(4-nitrophenyl)butane-1,2-diamine
CID 13050183
hydron;2-(4-nitrophenyl)ethanol
CID 131851380

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine?
The IUPAC name of bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine (CID 140973090) is bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine.
What is the SMILES notation for bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine?
The canonical SMILES for bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine is NCP(=O)(OCCc1ccc([N+](=O)[O-])cc1)OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine?
The InChIKey is WQRBIDRTATYINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3O7P/c18-13-28(25,26-11-9-14-1-5-16(6-2-14)19(21)22)27-12-10-15-3-7-17(8-4-15)20(23)24/h1-8H,9-13,18H2.
What are the key properties of bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine?
bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine has a molecular weight of 409.34 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine is sourced from PubChem (CID 140973090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).