(2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine

C15H26NO3P — CID 50924024

IUPAC(2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine
SMILESCOP(=O)(OC)[C@H](N[C@@H](C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H26NO3P/c1-12(15(2,3)4)16-14(20(17,18-5)19-6)13-10-8-7-9-11-13/h7-12,14,16H,1-6H3/t12-,14-/m0/s1
InChIKeyVJWCLDZVIBMPHM-JSGCOSHPSA-N
MW299.35 g/mol
LogP4.20
Rot. Bonds6

About (2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine

(2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine (PubChem CID 50924024) has the molecular formula C15H26NO3P and a molecular weight of 299.35 g/mol. Its IUPAC name is (2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine
PubChem CID50924024
Molecular FormulaC15H26NO3P
Molecular Weight299.35 g/mol
Exact Mass299.17
IUPAC Name(2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine
SMILESCOP(=O)(OC)[C@H](N[C@@H](C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H26NO3P/c1-12(15(2,3)4)16-14(20(17,18-5)19-6)13-10-8-7-9-11-13/h7-12,14,16H,1-6H3/t12-,14-/m0/s1
InChIKeyVJWCLDZVIBMPHM-JSGCOSHPSA-N
XLogP4.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.20
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

3,3-dimethyl-N-(2-methyl-1-phenylpropyl)butan-2-amine
CID 113457713
N-[dimethoxyphosphoryl(phenyl)methyl]pyridin-2-amine
CID 5003492
[dimethoxyphosphoryl(nitroso)methyl]benzene
CID 56977499
N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline
CID 3093271
(1R,2R)-1-dimethoxyphosphoryl-2-phenylpropan-1-ol
CID 125471602
N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
CID 3558398
[(R)-(benzhydrylamino)-phenylmethyl]-methoxyphosphinic acid
CID 101106290
N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
CID 630631
1-dimethoxyphosphoryl-N-(furan-2-ylmethyl)-1-phenylmethanamine
CID 101448203
methyl (2S)-2-dimethoxyphosphoryl-2-phenylacetate
CID 129384892
2-dimethoxyphosphoryl-N-[(1S)-1-phenylethyl]propanamide
CID 11737708
(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine
CID 139054525

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine?
The IUPAC name of (2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine (CID 50924024) is (2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine.
What is the SMILES notation for (2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine?
The canonical SMILES for (2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine is COP(=O)(OC)[C@H](N[C@@H](C)C(C)(C)C)c1ccccc1.
What is the InChIKey of (2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine?
The InChIKey is VJWCLDZVIBMPHM-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H26NO3P/c1-12(15(2,3)4)16-14(20(17,18-5)19-6)13-10-8-7-9-11-13/h7-12,14,16H,1-6H3/t12-,14-/m0/s1.
What are the key properties of (2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine?
(2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine has a molecular weight of 299.35 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(S)-dimethoxyphosphoryl(phenyl)methyl]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 50924024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).