tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane

C22H31NO2 — CID 143794489

IUPACtert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
SMILESCC.CC(N)Cc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25NO2.C2H6/c1-14(21)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19(22)23-20(2,3)4;1-2/h5-12,14H,13,21H2,1-4H3;1-2H3
InChIKeyZYWKAXPQGGEFFD-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane

tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane (PubChem CID 143794489) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
PubChem CID143794489
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Nametert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
SMILESCC.CC(N)Cc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25NO2.C2H6/c1-14(21)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19(22)23-20(2,3)4;1-2/h5-12,14H,13,21H2,1-4H3;1-2H3
InChIKeyZYWKAXPQGGEFFD-UHFFFAOYSA-N
XLogP5.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[4-(2-aminopropyl)phenyl]benzoate
CID 14368632
tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
CID 134407020
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid
CID 176751791
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane?
The IUPAC name of tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane (CID 143794489) is tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane.
What is the SMILES notation for tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane?
The canonical SMILES for tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane is CC.CC(N)Cc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane?
The InChIKey is ZYWKAXPQGGEFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2.C2H6/c1-14(21)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19(22)23-20(2,3)4;1-2/h5-12,14H,13,21H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane?
tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane has a molecular weight of 341.50 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane is sourced from PubChem (CID 143794489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).