benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate

C23H32NO6P — CID 23266109

IUPACbenzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate
SMILESCC1(C)OCC(COP(=O)(OCCCNCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C23H32NO6P/c1-23(2)26-18-22(30-23)19-29-31(25,28-17-21-12-7-4-8-13-21)27-15-9-14-24-16-20-10-5-3-6-11-20/h3-8,10-13,22,24H,9,14-19H2,1-2H3
InChIKeyFLVRVPIAFUUHLM-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.68
Rot. Bonds13

About benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate

benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate (PubChem CID 23266109) has the molecular formula C23H32NO6P and a molecular weight of 449.48 g/mol. Its IUPAC name is benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate.

Molecular Properties

Compound Namebenzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate
PubChem CID23266109
Molecular FormulaC23H32NO6P
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Namebenzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate
SMILESCC1(C)OCC(COP(=O)(OCCCNCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C23H32NO6P/c1-23(2)26-18-22(30-23)19-29-31(25,28-17-21-12-7-4-8-13-21)27-15-9-14-24-16-20-10-5-3-6-11-20/h3-8,10-13,22,24H,9,14-19H2,1-2H3
InChIKeyFLVRVPIAFUUHLM-UHFFFAOYSA-N
XLogP4.68
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-phenylmethoxypentan-2-amine
CID 390833
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 390822
N-benzyl-1-benzyloxy-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine
CID 496412
(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine
CID 11845196
N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 101099052
(1S,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 134927037
(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 134971945
N-benzyl-1-benzyloxy-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-pentan-2-amine
CID 496420
N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine
CID 11501033
Benzyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(propan-2-ylamino)propyl phosphate
CID 23271914
Bis[(octylamino)-phenylmethoxy]-oxophosphanium
CID 57089436
N-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 67115052

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate?
The IUPAC name of benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate (CID 23266109) is benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate.
What is the SMILES notation for benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate?
The canonical SMILES for benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate is CC1(C)OCC(COP(=O)(OCCCNCc2ccccc2)OCc2ccccc2)O1.
What is the InChIKey of benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate?
The InChIKey is FLVRVPIAFUUHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32NO6P/c1-23(2)26-18-22(30-23)19-29-31(25,28-17-21-12-7-4-8-13-21)27-15-9-14-24-16-20-10-5-3-6-11-20/h3-8,10-13,22,24H,9,14-19H2,1-2H3.
What are the key properties of benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate?
benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate has a molecular weight of 449.48 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate is sourced from PubChem (CID 23266109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).