3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid

C22H27NO3 — CID 53388189

IUPAC3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid
SMILESCC1(C)CC(CCNc2cccc(C(=O)O)c2)(c2ccccc2)CCO1
InChIInChI=1S/C22H27NO3/c1-21(2)16-22(12-14-26-21,18-8-4-3-5-9-18)11-13-23-19-10-6-7-17(15-19)20(24)25/h3-10,15,23H,11-14,16H2,1-2H3,(H,24,25)
InChIKeyYZIRKTYWKMFTPL-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.71
Rot. Bonds6

About 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid

3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid (PubChem CID 53388189) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid
PubChem CID53388189
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid
SMILESCC1(C)CC(CCNc2cccc(C(=O)O)c2)(c2ccccc2)CCO1
InChIInChI=1S/C22H27NO3/c1-21(2)16-22(12-14-26-21,18-8-4-3-5-9-18)11-13-23-19-10-6-7-17(15-19)20(24)25/h3-10,15,23H,11-14,16H2,1-2H3,(H,24,25)
InChIKeyYZIRKTYWKMFTPL-UHFFFAOYSA-N
XLogP4.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
CID 53387394
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-propan-2-ylaniline
CID 53387392
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
CID 99950061
N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]benzenesulfonamide
CID 1076269
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-propan-2-ylsulfanylacetamide
CID 126438751
4-[2-(dimethylsulfamoylamino)ethyl]-2,2-dimethyl-4-phenyloxane
CID 131909737
4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine
CID 97132520
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-6-methyl-4-oxopyran-2-carboxamide
CID 99939846
3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 45197694
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 77083886
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]pyrazine-2-carboxamide
CID 90653265
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 56708996

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid?
The IUPAC name of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid (CID 53388189) is 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid is CC1(C)CC(CCNc2cccc(C(=O)O)c2)(c2ccccc2)CCO1.
What is the InChIKey of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid?
The InChIKey is YZIRKTYWKMFTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-21(2)16-22(12-14-26-21,18-8-4-3-5-9-18)11-13-23-19-10-6-7-17(15-19)20(24)25/h3-10,15,23H,11-14,16H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid?
3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid has a molecular weight of 353.46 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 53388189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).