methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate

C15H21NO4 — CID 70475171

IUPACmethyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CC2COC(C)(C)O2)cc1N
InChIInChI=1S/C15H21NO4/c1-15(2)19-9-12(20-15)6-10-4-5-11(13(16)7-10)8-14(17)18-3/h4-5,7,12H,6,8-9,16H2,1-3H3
InChIKeyBFFVDOCOSSDHIL-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate

methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate (PubChem CID 70475171) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate
PubChem CID70475171
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CC2COC(C)(C)O2)cc1N
InChIInChI=1S/C15H21NO4/c1-15(2)19-9-12(20-15)6-10-4-5-11(13(16)7-10)8-14(17)18-3/h4-5,7,12H,6,8-9,16H2,1-3H3
InChIKeyBFFVDOCOSSDHIL-UHFFFAOYSA-N
XLogP1.68
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 5743383
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CID 58919843
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CID 140207195
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CID 140207223
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CID 155753106
CID 164549852
CID 164549852
CID 44632146
CID 44632146
CID 99991426
CID 99991426
CID 117047598
CID 117047598
CID 117047644
CID 117047644
CID 117047734
CID 117047734
CID 117049245
CID 117049245

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate (CID 70475171) is methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate is COC(=O)Cc1ccc(CC2COC(C)(C)O2)cc1N.
What is the InChIKey of methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate?
The InChIKey is BFFVDOCOSSDHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2)19-9-12(20-15)6-10-4-5-11(13(16)7-10)8-14(17)18-3/h4-5,7,12H,6,8-9,16H2,1-3H3.
What are the key properties of methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate?
methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate has a molecular weight of 279.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate is sourced from PubChem (CID 70475171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).