[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate

C22H27NO2 — CID 57168496

IUPAC[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(NCC2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27NO2/c1-22(2,3)21(24)25-20-12-10-19(11-13-20)23-15-16-8-9-17-6-4-5-7-18(17)14-16/h4-7,10-13,16,23H,8-9,14-15H2,1-3H3
InChIKeyKBSHWXYZOIGYJH-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.86
Rot. Bonds4

About [4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate

[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate (PubChem CID 57168496) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is [4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate
PubChem CID57168496
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(NCC2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27NO2/c1-22(2,3)21(24)25-20-12-10-19(11-13-20)23-15-16-8-9-17-6-4-5-7-18(17)14-16/h4-7,10-13,16,23H,8-9,14-15H2,1-3H3
InChIKeyKBSHWXYZOIGYJH-UHFFFAOYSA-N
XLogP4.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate (CID 57168496) is [4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(NCC2CCc3ccccc3C2)cc1.
What is the InChIKey of [4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate?
The InChIKey is KBSHWXYZOIGYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-22(2,3)21(24)25-20-12-10-19(11-13-20)23-15-16-8-9-17-6-4-5-7-18(17)14-16/h4-7,10-13,16,23H,8-9,14-15H2,1-3H3.
What are the key properties of [4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate?
[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate has a molecular weight of 337.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 57168496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).