3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol

C24H34N3O4P — CID 139552210

IUPAC3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol
SMILESCCc1ccc(CN(CCCO)Cc2ccc(CP(=O)(N=O)N=O)c(CC)c2)cc1CC
InChIInChI=1S/C24H34N3O4P/c1-4-21-10-8-19(14-22(21)5-2)16-27(12-7-13-28)17-20-9-11-24(23(6-3)15-20)18-32(31,25-29)26-30/h8-11,14-15,28H,4-7,12-13,16-18H2,1-3H3
InChIKeyRZRSRVSKPUUXQW-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.98
Rot. Bonds14

About 3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol

3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol (PubChem CID 139552210) has the molecular formula C24H34N3O4P and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol
PubChem CID139552210
Molecular FormulaC24H34N3O4P
Molecular Weight459.53 g/mol
Exact Mass459.23
IUPAC Name3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol
SMILESCCc1ccc(CN(CCCO)Cc2ccc(CP(=O)(N=O)N=O)c(CC)c2)cc1CC
InChIInChI=1S/C24H34N3O4P/c1-4-21-10-8-19(14-22(21)5-2)16-27(12-7-13-28)17-20-9-11-24(23(6-3)15-20)18-32(31,25-29)26-30/h8-11,14-15,28H,4-7,12-13,16-18H2,1-3H3
InChIKeyRZRSRVSKPUUXQW-UHFFFAOYSA-N
XLogP5.98
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol?
The IUPAC name of 3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol (CID 139552210) is 3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol?
The canonical SMILES for 3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol is CCc1ccc(CN(CCCO)Cc2ccc(CP(=O)(N=O)N=O)c(CC)c2)cc1CC.
What is the InChIKey of 3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol?
The InChIKey is RZRSRVSKPUUXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N3O4P/c1-4-21-10-8-19(14-22(21)5-2)16-27(12-7-13-28)17-20-9-11-24(23(6-3)15-20)18-32(31,25-29)26-30/h8-11,14-15,28H,4-7,12-13,16-18H2,1-3H3.
What are the key properties of 3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol?
3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol has a molecular weight of 459.53 g/mol, XLogP of 5.98, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol is sourced from PubChem (CID 139552210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).