1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine

C22H32NO3P — CID 101246300

IUPAC1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine
SMILESCCOP(=O)(c1ccccc1)C(CC(C)C)N[C@H](COC)c1ccccc1
InChIInChI=1S/C22H32NO3P/c1-5-26-27(24,20-14-10-7-11-15-20)22(16-18(2)3)23-21(17-25-4)19-12-8-6-9-13-19/h6-15,18,21-23H,5,16-17H2,1-4H3/t21-,22?,27?/m1/s1
InChIKeyHMKUFKRVOHOAES-VEODAXLASA-N
MW389.48 g/mol
LogP4.98
Rot. Bonds11

About 1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine

1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine (PubChem CID 101246300) has the molecular formula C22H32NO3P and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine
PubChem CID101246300
Molecular FormulaC22H32NO3P
Molecular Weight389.48 g/mol
Exact Mass389.21
IUPAC Name1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine
SMILESCCOP(=O)(c1ccccc1)C(CC(C)C)N[C@H](COC)c1ccccc1
InChIInChI=1S/C22H32NO3P/c1-5-26-27(24,20-14-10-7-11-15-20)22(16-18(2)3)23-21(17-25-4)19-12-8-6-9-13-19/h6-15,18,21-23H,5,16-17H2,1-4H3/t21-,22?,27?/m1/s1
InChIKeyHMKUFKRVOHOAES-VEODAXLASA-N
XLogP4.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[ethoxy(phenyl)phosphoryl]-3-methyl-N-[(1S)-1-phenylethyl]butan-1-amine
CID 101246297
1-[ethoxy(phenyl)phosphoryl]ethylbenzene
CID 11778094
N-(2-methoxy-1-phenylethyl)-1-phenylbutan-1-amine
CID 103902246
N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-1-phenylbutan-1-amine
CID 65047919
[[(S)-diethoxyphosphoryl(fluoro)methyl]-ethoxyphosphoryl]benzene
CID 10449767
[[[(1R)-2-methoxy-1-phenylethyl]amino]-(2-methylphenyl)methyl]-phenylphosphinic acid
CID 134877831
1-[(2-methoxy-1-phenylethyl)amino]-4-methylpentan-2-ol
CID 103913530
(2S)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-3-methylbutan-1-ol
CID 101092421
N-(2-methoxy-1-phenylethyl)-1-pyrrolidin-1-ylpropan-2-amine
CID 103464122
[(R)-diethoxyphosphoryl(diphenylphosphoryl)methyl]benzene
CID 98516755
N-[1-(4-fluorophenyl)ethyl]-2-methoxy-1-phenylethanamine
CID 103902285
bis(diethoxyphosphoryl)methylbenzene
CID 11132243

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine?
The IUPAC name of 1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine (CID 101246300) is 1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine is CCOP(=O)(c1ccccc1)C(CC(C)C)N[C@H](COC)c1ccccc1.
What is the InChIKey of 1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine?
The InChIKey is HMKUFKRVOHOAES-VEODAXLASA-N. The full InChI is InChI=1S/C22H32NO3P/c1-5-26-27(24,20-14-10-7-11-15-20)22(16-18(2)3)23-21(17-25-4)19-12-8-6-9-13-19/h6-15,18,21-23H,5,16-17H2,1-4H3/t21-,22?,27?/m1/s1.
What are the key properties of 1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine?
1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine has a molecular weight of 389.48 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(phenyl)phosphoryl]-N-[(1S)-2-methoxy-1-phenylethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 101246300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).