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

C17H26N2O2 — CID 118310740

IUPAC2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid
SMILESC[C@@H]1C[C@H](Nc2ccc(CC(=O)O)cc2N)CC(C)(C)C1
InChIInChI=1S/C17H26N2O2/c1-11-6-13(10-17(2,3)9-11)19-15-5-4-12(7-14(15)18)8-16(20)21/h4-5,7,11,13,19H,6,8-10,18H2,1-3H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyDRQCRCROSKCKRE-YPMHNXCESA-N
MW290.41 g/mol
LogP3.52
Rot. Bonds4

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

2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid (PubChem CID 118310740) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid
PubChem CID118310740
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid
SMILESC[C@@H]1C[C@H](Nc2ccc(CC(=O)O)cc2N)CC(C)(C)C1
InChIInChI=1S/C17H26N2O2/c1-11-6-13(10-17(2,3)9-11)19-15-5-4-12(7-14(15)18)8-16(20)21/h4-5,7,11,13,19H,6,8-10,18H2,1-3H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyDRQCRCROSKCKRE-YPMHNXCESA-N
XLogP3.52
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid
CID 118310326
4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid
CID 118310276
1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride
CID 159396924
methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate
CID 118318649
2-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 118318364
2-[4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]acetamide
CID 43724151
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
CID 161282388
methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
CID 118310607
methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 118311068
methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 160757381
4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 130201997

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid (CID 118310740) is 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid is C[C@@H]1C[C@H](Nc2ccc(CC(=O)O)cc2N)CC(C)(C)C1.
What is the InChIKey of 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid?
The InChIKey is DRQCRCROSKCKRE-YPMHNXCESA-N. The full InChI is InChI=1S/C17H26N2O2/c1-11-6-13(10-17(2,3)9-11)19-15-5-4-12(7-14(15)18)8-16(20)21/h4-5,7,11,13,19H,6,8-10,18H2,1-3H3,(H,20,21)/t11-,13+/m1/s1.
What are the key properties of 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid?
2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid has a molecular weight of 290.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid is sourced from PubChem (CID 118310740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).