2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid

C22H36N2O3 — CID 118310583

IUPAC2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid
SMILESCC1(C)CC(Nc2ccc(OC(C(=O)O)C(C)(C)C)cc2N)CC(C)(C)C1
InChIInChI=1S/C22H36N2O3/c1-20(2,3)18(19(25)26)27-15-8-9-17(16(23)10-15)24-14-11-21(4,5)13-22(6,7)12-14/h8-10,14,18,24H,11-13,23H2,1-7H3,(H,25,26)
InChIKeyFMVCASSKGRBVNY-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.16
Rot. Bonds5

About 2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid

2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid (PubChem CID 118310583) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid
PubChem CID118310583
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid
SMILESCC1(C)CC(Nc2ccc(OC(C(=O)O)C(C)(C)C)cc2N)CC(C)(C)C1
InChIInChI=1S/C22H36N2O3/c1-20(2,3)18(19(25)26)27-15-8-9-17(16(23)10-15)24-14-11-21(4,5)13-22(6,7)12-14/h8-10,14,18,24H,11-13,23H2,1-7H3,(H,25,26)
InChIKeyFMVCASSKGRBVNY-UHFFFAOYSA-N
XLogP5.16
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid (CID 118310583) is 2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid is CC1(C)CC(Nc2ccc(OC(C(=O)O)C(C)(C)C)cc2N)CC(C)(C)C1.
What is the InChIKey of 2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid?
The InChIKey is FMVCASSKGRBVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-20(2,3)18(19(25)26)27-15-8-9-17(16(23)10-15)24-14-11-21(4,5)13-22(6,7)12-14/h8-10,14,18,24H,11-13,23H2,1-7H3,(H,25,26).
What are the key properties of 2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid?
2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid has a molecular weight of 376.54 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 118310583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).