N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine

C18H23BrNO3P — CID 3484267

IUPACN-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)C(NCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrNO3P/c1-3-22-24(21,23-4-2)18(16-10-12-17(19)13-11-16)20-14-15-8-6-5-7-9-15/h5-13,18,20H,3-4,14H2,1-2H3
InChIKeyNXISYYBJKHRUDP-UHFFFAOYSA-N
MW412.26 g/mol
LogP5.50
Rot. Bonds9

About N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine

N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine (PubChem CID 3484267) has the molecular formula C18H23BrNO3P and a molecular weight of 412.26 g/mol. Its IUPAC name is N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine
PubChem CID3484267
Molecular FormulaC18H23BrNO3P
Molecular Weight412.26 g/mol
Exact Mass411.06
IUPAC NameN-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)C(NCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrNO3P/c1-3-22-24(21,23-4-2)18(16-10-12-17(19)13-11-16)20-14-15-8-6-5-7-9-15/h5-13,18,20H,3-4,14H2,1-2H3
InChIKeyNXISYYBJKHRUDP-UHFFFAOYSA-N
XLogP5.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.26
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine?
The IUPAC name of N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine (CID 3484267) is N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine.
What is the SMILES notation for N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine?
The canonical SMILES for N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine is CCOP(=O)(OCC)C(NCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine?
The InChIKey is NXISYYBJKHRUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrNO3P/c1-3-22-24(21,23-4-2)18(16-10-12-17(19)13-11-16)20-14-15-8-6-5-7-9-15/h5-13,18,20H,3-4,14H2,1-2H3.
What are the key properties of N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine?
N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine has a molecular weight of 412.26 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-bromophenyl)-1-diethoxyphosphorylmethanamine is sourced from PubChem (CID 3484267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).