(3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile

C14H21N2O3P — CID 102399088

IUPAC(3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile
SMILESCCOP(=O)(OCC)[C@H](CC#N)NCc1ccccc1
InChIInChI=1S/C14H21N2O3P/c1-3-18-20(17,19-4-2)14(10-11-15)16-12-13-8-6-5-7-9-13/h5-9,14,16H,3-4,10,12H2,1-2H3/t14-/m1/s1
InChIKeyRMGSLDYDNIQDNY-CQSZACIVSA-N
MW296.31 g/mol
LogP3.28
Rot. Bonds9

About (3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile

(3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile (PubChem CID 102399088) has the molecular formula C14H21N2O3P and a molecular weight of 296.31 g/mol. Its IUPAC name is (3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile
PubChem CID102399088
Molecular FormulaC14H21N2O3P
Molecular Weight296.31 g/mol
Exact Mass296.13
IUPAC Name(3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile
SMILESCCOP(=O)(OCC)[C@H](CC#N)NCc1ccccc1
InChIInChI=1S/C14H21N2O3P/c1-3-18-20(17,19-4-2)14(10-11-15)16-12-13-8-6-5-7-9-13/h5-9,14,16H,3-4,10,12H2,1-2H3/t14-/m1/s1
InChIKeyRMGSLDYDNIQDNY-CQSZACIVSA-N
XLogP3.28
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-diethoxyphosphorylpropan-1-amine
CID 71361859
1-azido-N-benzyl-1-diethoxyphosphorylmethanamine
CID 24975691
(1R)-2-(benzylamino)-1-diethoxyphosphorylethanol
CID 10968155
N-[(benzylamino)-ethoxyphosphoryl]-1-phenylmethanamine
CID 13438203
3,3-bis(diethoxyphosphoryl)propanenitrile
CID 15162590
1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine
CID 5325126
1-diethoxyphosphoryl-N-diphenylphosphorylpropan-1-amine
CID 177454957
(2S)-2-(benzylamino)-3-ethylpentanenitrile
CID 100926480
(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
CID 95091752
N-(diethoxyphosphorylmethyl)-1-phenylmethanamine;hydrochloride
CID 23298000
(2R)-2-(benzylamino)propanenitrile
CID 28702462
3-diethoxyphosphorylpentanenitrile
CID 54443220

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile?
The IUPAC name of (3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile (CID 102399088) is (3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile.
What is the SMILES notation for (3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile?
The canonical SMILES for (3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile is CCOP(=O)(OCC)[C@H](CC#N)NCc1ccccc1.
What is the InChIKey of (3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile?
The InChIKey is RMGSLDYDNIQDNY-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21N2O3P/c1-3-18-20(17,19-4-2)14(10-11-15)16-12-13-8-6-5-7-9-13/h5-9,14,16H,3-4,10,12H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile?
(3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile has a molecular weight of 296.31 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(benzylamino)-3-diethoxyphosphorylpropanenitrile is sourced from PubChem (CID 102399088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).