(1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine

C17H30NO4P — CID 134847442

IUPAC(1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine
SMILESCCOC(C)(OCC)P(=O)(CN[C@@H](C)c1ccccc1)OCC
InChIInChI=1S/C17H30NO4P/c1-6-20-17(5,21-7-2)23(19,22-8-3)14-18-15(4)16-12-10-9-11-13-16/h9-13,15,18H,6-8,14H2,1-5H3/t15-,23?/m0/s1
InChIKeyNOUSGZLQQKAQAC-NGMICRHFSA-N
MW343.40 g/mol
LogP4.36
Rot. Bonds11

About (1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine

(1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine (PubChem CID 134847442) has the molecular formula C17H30NO4P and a molecular weight of 343.40 g/mol. Its IUPAC name is (1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine
PubChem CID134847442
Molecular FormulaC17H30NO4P
Molecular Weight343.40 g/mol
Exact Mass343.19
IUPAC Name(1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine
SMILESCCOC(C)(OCC)P(=O)(CN[C@@H](C)c1ccccc1)OCC
InChIInChI=1S/C17H30NO4P/c1-6-20-17(5,21-7-2)23(19,22-8-3)14-18-15(4)16-12-10-9-11-13-16/h9-13,15,18H,6-8,14H2,1-5H3/t15-,23?/m0/s1
InChIKeyNOUSGZLQQKAQAC-NGMICRHFSA-N
XLogP4.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine (CID 134847442) is (1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine is CCOC(C)(OCC)P(=O)(CN[C@@H](C)c1ccccc1)OCC.
What is the InChIKey of (1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine?
The InChIKey is NOUSGZLQQKAQAC-NGMICRHFSA-N. The full InChI is InChI=1S/C17H30NO4P/c1-6-20-17(5,21-7-2)23(19,22-8-3)14-18-15(4)16-12-10-9-11-13-16/h9-13,15,18H,6-8,14H2,1-5H3/t15-,23?/m0/s1.
What are the key properties of (1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine?
(1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine has a molecular weight of 343.40 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[1,1-diethoxyethyl(ethoxy)phosphoryl]methyl]-1-phenylethanamine is sourced from PubChem (CID 134847442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).