propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate

C15H23NO3 — CID 82353227

IUPACpropyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
SMILESCCCOC(=O)c1cccc(COCC(C)(C)N)c1
InChIInChI=1S/C15H23NO3/c1-4-8-19-14(17)13-7-5-6-12(9-13)10-18-11-15(2,3)16/h5-7,9H,4,8,10-11,16H2,1-3H3
InChIKeyGXZRKVVMWUKXMS-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.51
Rot. Bonds7

About propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate

propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate (PubChem CID 82353227) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate.

Molecular Properties

Compound Namepropyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
PubChem CID82353227
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namepropyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
SMILESCCCOC(=O)c1cccc(COCC(C)(C)N)c1
InChIInChI=1S/C15H23NO3/c1-4-8-19-14(17)13-7-5-6-12(9-13)10-18-11-15(2,3)16/h5-7,9H,4,8,10-11,16H2,1-3H3
InChIKeyGXZRKVVMWUKXMS-UHFFFAOYSA-N
XLogP2.51
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353225
3-[(2-amino-2-methylpropoxy)methyl]benzoic acid
CID 82353223
propyl 3-(methoxymethoxymethyl)benzoate
CID 174489069
propyl 3-(methoxymethyl)benzoate
CID 78846700
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
propyl 3-(3-hydroxypropyl)benzoate
CID 10443536
ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353221
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
propyl 3-acetylbenzoate
CID 153251461
ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate
CID 82353102
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate?
The IUPAC name of propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate (CID 82353227) is propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate.
What is the SMILES notation for propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate?
The canonical SMILES for propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate is CCCOC(=O)c1cccc(COCC(C)(C)N)c1.
What is the InChIKey of propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate?
The InChIKey is GXZRKVVMWUKXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-8-19-14(17)13-7-5-6-12(9-13)10-18-11-15(2,3)16/h5-7,9H,4,8,10-11,16H2,1-3H3.
What are the key properties of propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate?
propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate has a molecular weight of 265.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate is sourced from PubChem (CID 82353227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).