1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine

C21H30NO2P — CID 101246297

IUPAC1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine
SMILESCCOP(=O)(c1ccccc1)C(CC(C)C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H30NO2P/c1-5-24-25(23,20-14-10-7-11-15-20)21(16-17(2)3)22-18(4)19-12-8-6-9-13-19/h6-15,17-18,21-22H,5,16H2,1-4H3/t18-,21?,25?/m0/s1
InChIKeyJOJYMFGTUSNIIJ-HHIIEYADSA-N
MW359.45 g/mol
LogP5.35
Rot. Bonds9

About 1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine

1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine (PubChem CID 101246297) has the molecular formula C21H30NO2P and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine.

Molecular Properties

Compound Name1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine
PubChem CID101246297
Molecular FormulaC21H30NO2P
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine
SMILESCCOP(=O)(c1ccccc1)C(CC(C)C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H30NO2P/c1-5-24-25(23,20-14-10-7-11-15-20)21(16-17(2)3)22-18(4)19-12-8-6-9-13-19/h6-15,17-18,21-22H,5,16H2,1-4H3/t18-,21?,25?/m0/s1
InChIKeyJOJYMFGTUSNIIJ-HHIIEYADSA-N
XLogP5.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine
CID 101246300
1-[ethoxy(phenyl)phosphoryl]ethylbenzene
CID 11778094
3-methyl-1-phenyl-N-(1-phenylethyl)butan-1-amine
CID 43081295
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351399
N-[1-[ethoxy(phenyl)phosphoryl]-2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 15882211
N-[(1S)-1-[ethoxy(phenyl)phosphoryl]-2-phenylethyl]benzamide
CID 11784176
[[(S)-diethoxyphosphoryl(fluoro)methyl]-ethoxyphosphoryl]benzene
CID 10449767
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
2,2,2-trichloro-1-[ethoxy(phenyl)phosphoryl]ethanol
CID 46220815
1-diethoxyphosphoryl-3-(difluoromethyl)benzene
CID 166609915
cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine
CID 10781332
[ethoxy-[[ethoxy(phenyl)phosphoryl]-[ethoxy(phenyl)phosphoryl]sulfanylmethyl]phosphoryl]benzene
CID 23280723

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine?
The IUPAC name of 1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine (CID 101246297) is 1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine.
What is the SMILES notation for 1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine?
The canonical SMILES for 1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine is CCOP(=O)(c1ccccc1)C(CC(C)C)N[C@@H](C)c1ccccc1.
What is the InChIKey of 1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine?
The InChIKey is JOJYMFGTUSNIIJ-HHIIEYADSA-N. The full InChI is InChI=1S/C21H30NO2P/c1-5-24-25(23,20-14-10-7-11-15-20)21(16-17(2)3)22-18(4)19-12-8-6-9-13-19/h6-15,17-18,21-22H,5,16H2,1-4H3/t18-,21?,25?/m0/s1.
What are the key properties of 1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine?
1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine has a molecular weight of 359.45 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine is sourced from PubChem (CID 101246297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).