propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate

C15H23NO3 — CID 81414678

IUPACpropyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NCC(C)(C)CO)cc1
InChIInChI=1S/C15H23NO3/c1-4-9-19-14(18)12-5-7-13(8-6-12)16-10-15(2,3)11-17/h5-8,16-17H,4,9-11H2,1-3H3
InChIKeyTXDRIIUIFIKXFN-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.68
Rot. Bonds7

About propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate

propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate (PubChem CID 81414678) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
PubChem CID81414678
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namepropyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NCC(C)(C)CO)cc1
InChIInChI=1S/C15H23NO3/c1-4-9-19-14(18)12-5-7-13(8-6-12)16-10-15(2,3)11-17/h5-8,16-17H,4,9-11H2,1-3H3
InChIKeyTXDRIIUIFIKXFN-UHFFFAOYSA-N
XLogP2.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316616
propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316672
propyl 4-[(3-methoxy-3-methylbutanoyl)amino]benzoate
CID 103021711
propyl 4-[[2-(dipropylamino)-2-oxoethyl]amino]benzoate
CID 54812724
propyl 4-(pyridin-4-ylmethylamino)benzoate
CID 43217486
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate
CID 54812870
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate?
The IUPAC name of propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate (CID 81414678) is propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate?
The canonical SMILES for propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate is CCCOC(=O)c1ccc(NCC(C)(C)CO)cc1.
What is the InChIKey of propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate?
The InChIKey is TXDRIIUIFIKXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-9-19-14(18)12-5-7-13(8-6-12)16-10-15(2,3)11-17/h5-8,16-17H,4,9-11H2,1-3H3.
What are the key properties of propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate?
propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate has a molecular weight of 265.35 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate is sourced from PubChem (CID 81414678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).