(1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine

C15H25ClNO3P — CID 12965021

IUPAC(1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine
SMILESCCOP(=O)(CN(C)[C@@H](C)[C@H](Cl)c1ccccc1)OCC
InChIInChI=1S/C15H25ClNO3P/c1-5-19-21(18,20-6-2)12-17(4)13(3)15(16)14-10-8-7-9-11-14/h7-11,13,15H,5-6,12H2,1-4H3/t13-,15-/m0/s1
InChIKeyBFUSFVUMYYIRNB-ZFWWWQNUSA-N
MW333.80 g/mol
LogP4.51
Rot. Bonds9

About (1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine

(1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine (PubChem CID 12965021) has the molecular formula C15H25ClNO3P and a molecular weight of 333.80 g/mol. Its IUPAC name is (1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine.

Molecular Properties

Compound Name(1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine
PubChem CID12965021
Molecular FormulaC15H25ClNO3P
Molecular Weight333.80 g/mol
Exact Mass333.13
IUPAC Name(1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine
SMILESCCOP(=O)(CN(C)[C@@H](C)[C@H](Cl)c1ccccc1)OCC
InChIInChI=1S/C15H25ClNO3P/c1-5-19-21(18,20-6-2)12-17(4)13(3)15(16)14-10-8-7-9-11-14/h7-11,13,15H,5-6,12H2,1-4H3/t13-,15-/m0/s1
InChIKeyBFUSFVUMYYIRNB-ZFWWWQNUSA-N
XLogP4.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphonic acid, (alpha-(2-dimethylamino)ethyl)benzyl-, O,O-diethyl ester, hydrochloride
CID 103516
Phosphonic acid, (alpha-(2-diethylamino)ethyl)benzyl-, O,O-diethyl ester, hydrochloride
CID 103518
(2R)-N-benzyl-2-chloro-N-(diethoxyphosphorylmethyl)-2-phenylethanamine
CID 11153658
(1S,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine
CID 12965020
(1R)-1-(2-diethoxyphosphanylphenyl)-N,N-dimethylethanamine
CID 134932567
3-diethoxyphosphoryl-N,N-dimethyl-3-phenylpropan-1-amine
CID 103517
Diethyl (2Z)-3-chloro-1-(dimethylamino)-3-phenyl-2-propenylphosphonate
CID 5375362
1-Chloro-2-dimethylamino-1-phenylpropane
CID 14821712
(1S,2R)-1-chloro-N,N-dimethyl-1-phenylpropan-2-amine
CID 14821713
(1R,2S)-1-chloro-N,N-dimethyl-1-phenylpropan-2-amine
CID 14821714
(1S,2S)-1-chloro-N,N-dimethyl-1-phenylpropan-2-amine
CID 14821715
1-chloro-N,N-dimethyl-3-phenylpropan-2-amine
CID 19865320

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine?
The IUPAC name of (1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine (CID 12965021) is (1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine.
What is the SMILES notation for (1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine?
The canonical SMILES for (1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine is CCOP(=O)(CN(C)[C@@H](C)[C@H](Cl)c1ccccc1)OCC.
What is the InChIKey of (1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine?
The InChIKey is BFUSFVUMYYIRNB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H25ClNO3P/c1-5-19-21(18,20-6-2)12-17(4)13(3)15(16)14-10-8-7-9-11-14/h7-11,13,15H,5-6,12H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of (1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine?
(1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine has a molecular weight of 333.80 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine is sourced from PubChem (CID 12965021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).