benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate

C19H32NO6P — CID 71395722

IUPACbenzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate
SMILESCC(C)NC(CCOP(=O)(O)OCc1ccccc1)CC1COC(C)(C)O1
InChIInChI=1S/C19H32NO6P/c1-15(2)20-17(12-18-14-23-19(3,4)26-18)10-11-24-27(21,22)25-13-16-8-6-5-7-9-16/h5-9,15,17-18,20H,10-14H2,1-4H3,(H,21,22)
InChIKeyYKPXYPHYVLQURQ-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.62
Rot. Bonds11

About benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate

benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate (PubChem CID 71395722) has the molecular formula C19H32NO6P and a molecular weight of 401.44 g/mol. Its IUPAC name is benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate.

Molecular Properties

Compound Namebenzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate
PubChem CID71395722
Molecular FormulaC19H32NO6P
Molecular Weight401.44 g/mol
Exact Mass401.20
IUPAC Namebenzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate
SMILESCC(C)NC(CCOP(=O)(O)OCc1ccccc1)CC1COC(C)(C)O1
InChIInChI=1S/C19H32NO6P/c1-15(2)20-17(12-18-14-23-19(3,4)26-18)10-11-24-27(21,22)25-13-16-8-6-5-7-9-16/h5-9,15,17-18,20H,10-14H2,1-4H3,(H,21,22)
InChIKeyYKPXYPHYVLQURQ-UHFFFAOYSA-N
XLogP3.62
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate?
The IUPAC name of benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate (CID 71395722) is benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate.
What is the SMILES notation for benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate?
The canonical SMILES for benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate is CC(C)NC(CCOP(=O)(O)OCc1ccccc1)CC1COC(C)(C)O1.
What is the InChIKey of benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate?
The InChIKey is YKPXYPHYVLQURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32NO6P/c1-15(2)20-17(12-18-14-23-19(3,4)26-18)10-11-24-27(21,22)25-13-16-8-6-5-7-9-16/h5-9,15,17-18,20H,10-14H2,1-4H3,(H,21,22).
What are the key properties of benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate?
benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate has a molecular weight of 401.44 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphate is sourced from PubChem (CID 71395722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).