2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid

C17H26N2O3 — CID 118310326

IUPAC2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid
SMILESC[C@@H]1C[C@H](Nc2ccc(OCC(=O)O)cc2N)CC(C)(C)C1
InChIInChI=1S/C17H26N2O3/c1-11-6-12(9-17(2,3)8-11)19-15-5-4-13(7-14(15)18)22-10-16(20)21/h4-5,7,11-12,19H,6,8-10,18H2,1-3H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyTZOUZQCUPILXDG-NEPJUHHUSA-N
MW306.41 g/mol
LogP3.36
Rot. Bonds5

About 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid

2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid (PubChem CID 118310326) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid
PubChem CID118310326
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid
SMILESC[C@@H]1C[C@H](Nc2ccc(OCC(=O)O)cc2N)CC(C)(C)C1
InChIInChI=1S/C17H26N2O3/c1-11-6-12(9-17(2,3)8-11)19-15-5-4-13(7-14(15)18)22-10-16(20)21/h4-5,7,11-12,19H,6,8-10,18H2,1-3H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyTZOUZQCUPILXDG-NEPJUHHUSA-N
XLogP3.36
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.36
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-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid (CID 118310326) is 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid is C[C@@H]1C[C@H](Nc2ccc(OCC(=O)O)cc2N)CC(C)(C)C1.
What is the InChIKey of 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid?
The InChIKey is TZOUZQCUPILXDG-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-11-6-12(9-17(2,3)8-11)19-15-5-4-13(7-14(15)18)22-10-16(20)21/h4-5,7,11-12,19H,6,8-10,18H2,1-3H3,(H,20,21)/t11-,12+/m1/s1.
What are the key properties of 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid?
2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid has a molecular weight of 306.41 g/mol, XLogP of 3.36, 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-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 118310326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).