4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid

C19H30N2O3 — CID 118310276

IUPAC4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid
SMILESC[C@H]1C[C@@H](Nc2ccc(OCCCC(=O)O)cc2N)CC(C)(C)C1
InChIInChI=1S/C19H30N2O3/c1-13-9-14(12-19(2,3)11-13)21-17-7-6-15(10-16(17)20)24-8-4-5-18(22)23/h6-7,10,13-14,21H,4-5,8-9,11-12,20H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyYSRXLSCJZANJSX-UONOGXRCSA-N
MW334.46 g/mol
LogP4.14
Rot. Bonds7

About 4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid

4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid (PubChem CID 118310276) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid
PubChem CID118310276
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid
SMILESC[C@H]1C[C@@H](Nc2ccc(OCCCC(=O)O)cc2N)CC(C)(C)C1
InChIInChI=1S/C19H30N2O3/c1-13-9-14(12-19(2,3)11-13)21-17-7-6-15(10-16(17)20)24-8-4-5-18(22)23/h6-7,10,13-14,21H,4-5,8-9,11-12,20H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyYSRXLSCJZANJSX-UONOGXRCSA-N
XLogP4.14
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.14
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid
CID 118310326
2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid
CID 118310740
4-(ethoxymethoxy)-2-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 118311113
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate
CID 118318649
methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
CID 118310607
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 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
2-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 118318364
[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
CID 175168816
2-ethoxy-4-methyl-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63453509

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid (CID 118310276) is 4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid is C[C@H]1C[C@@H](Nc2ccc(OCCCC(=O)O)cc2N)CC(C)(C)C1.
What is the InChIKey of 4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid?
The InChIKey is YSRXLSCJZANJSX-UONOGXRCSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-13-9-14(12-19(2,3)11-13)21-17-7-6-15(10-16(17)20)24-8-4-5-18(22)23/h6-7,10,13-14,21H,4-5,8-9,11-12,20H2,1-3H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of 4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid?
4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 118310276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).