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

C19H32NO5P — CID 71395726

IUPACbenzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphite
SMILESCC(C)NC(CCOP(O)OCc1ccccc1)CC1COC(C)(C)O1
InChIInChI=1S/C19H32NO5P/c1-15(2)20-17(12-18-14-22-19(3,4)25-18)10-11-23-26(21)24-13-16-8-6-5-7-9-16/h5-9,15,17-18,20-21H,10-14H2,1-4H3
InChIKeyQCKVYZLPESJZJP-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.74
Rot. Bonds11

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

benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphite (PubChem CID 71395726) has the molecular formula C19H32NO5P and a molecular weight of 385.44 g/mol. Its IUPAC name is benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphite.

Molecular Properties

Compound Namebenzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphite
PubChem CID71395726
Molecular FormulaC19H32NO5P
Molecular Weight385.44 g/mol
Exact Mass385.20
IUPAC Namebenzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphite
SMILESCC(C)NC(CCOP(O)OCc1ccccc1)CC1COC(C)(C)O1
InChIInChI=1S/C19H32NO5P/c1-15(2)20-17(12-18-14-22-19(3,4)25-18)10-11-23-26(21)24-13-16-8-6-5-7-9-16/h5-9,15,17-18,20-21H,10-14H2,1-4H3
InChIKeyQCKVYZLPESJZJP-UHFFFAOYSA-N
XLogP3.74
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.74
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 phosphite?
The IUPAC name of benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphite (CID 71395726) is benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphite.
What is the SMILES notation for benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphite?
The canonical SMILES for benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphite is CC(C)NC(CCOP(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 phosphite?
The InChIKey is QCKVYZLPESJZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32NO5P/c1-15(2)20-17(12-18-14-22-19(3,4)25-18)10-11-23-26(21)24-13-16-8-6-5-7-9-16/h5-9,15,17-18,20-21H,10-14H2,1-4H3.
What are the key properties of benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphite?
benzyl [4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(propan-2-ylamino)butyl] hydrogen phosphite has a molecular weight of 385.44 g/mol, XLogP of 3.74, 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 phosphite is sourced from PubChem (CID 71395726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).