1-azido-N-benzyl-1-diethoxyphosphorylmethanamine

C12H19N4O3P — CID 24975691

IUPAC1-azido-N-benzyl-1-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)C(N=[N+]=[N-])NCc1ccccc1
InChIInChI=1S/C12H19N4O3P/c1-3-18-20(17,19-4-2)12(15-16-13)14-10-11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3
InChIKeyTVHGPFJHZIPDHN-UHFFFAOYSA-N
MW298.28 g/mol
LogP3.64
Rot. Bonds9

About 1-azido-N-benzyl-1-diethoxyphosphorylmethanamine

1-azido-N-benzyl-1-diethoxyphosphorylmethanamine (PubChem CID 24975691) has the molecular formula C12H19N4O3P and a molecular weight of 298.28 g/mol. Its IUPAC name is 1-azido-N-benzyl-1-diethoxyphosphorylmethanamine.

Molecular Properties

Compound Name1-azido-N-benzyl-1-diethoxyphosphorylmethanamine
PubChem CID24975691
Molecular FormulaC12H19N4O3P
Molecular Weight298.28 g/mol
Exact Mass298.12
IUPAC Name1-azido-N-benzyl-1-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)C(N=[N+]=[N-])NCc1ccccc1
InChIInChI=1S/C12H19N4O3P/c1-3-18-20(17,19-4-2)12(15-16-13)14-10-11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3
InChIKeyTVHGPFJHZIPDHN-UHFFFAOYSA-N
XLogP3.64
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-diethoxyphosphorylpropan-1-amine
CID 71361859
(3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile
CID 102399088
[[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene
CID 21015356
(1R)-2-(benzylamino)-1-diethoxyphosphorylethanol
CID 10968155
N-[(benzylamino)-ethoxyphosphoryl]-1-phenylmethanamine
CID 13438203
1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine
CID 5325126
(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
CID 95091752
(2R,3R)-3-azido-1-bis(phenylmethoxy)phosphorylbutan-2-ol
CID 11326318
N-(diethoxyphosphorylmethyl)-1-phenylmethanamine;hydrochloride
CID 23298000
2-azido-N-benzylpropanamide
CID 73205195
1-azido-1-diethoxyphosphorylpropane
CID 10353441
bis(diethoxyphosphoryl)methylbenzene
CID 11132243

Frequently Asked Questions

What is the IUPAC name of 1-azido-N-benzyl-1-diethoxyphosphorylmethanamine?
The IUPAC name of 1-azido-N-benzyl-1-diethoxyphosphorylmethanamine (CID 24975691) is 1-azido-N-benzyl-1-diethoxyphosphorylmethanamine.
What is the SMILES notation for 1-azido-N-benzyl-1-diethoxyphosphorylmethanamine?
The canonical SMILES for 1-azido-N-benzyl-1-diethoxyphosphorylmethanamine is CCOP(=O)(OCC)C(N=[N+]=[N-])NCc1ccccc1.
What is the InChIKey of 1-azido-N-benzyl-1-diethoxyphosphorylmethanamine?
The InChIKey is TVHGPFJHZIPDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N4O3P/c1-3-18-20(17,19-4-2)12(15-16-13)14-10-11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3.
What are the key properties of 1-azido-N-benzyl-1-diethoxyphosphorylmethanamine?
1-azido-N-benzyl-1-diethoxyphosphorylmethanamine has a molecular weight of 298.28 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-N-benzyl-1-diethoxyphosphorylmethanamine is sourced from PubChem (CID 24975691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).