[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate

C18H28N2O2 — CID 175168816

IUPAC[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
SMILESCC(=O)Oc1cc(N)c(NC2CC(C)CC(C)(C)C2)cc1C
InChIInChI=1S/C18H28N2O2/c1-11-6-14(10-18(4,5)9-11)20-16-7-12(2)17(8-15(16)19)22-13(3)21/h7-8,11,14,20H,6,9-10,19H2,1-5H3
InChIKeySAPDEVDFFOVZRT-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.13
Rot. Bonds3

About [5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate

[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate (PubChem CID 175168816) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is [5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
PubChem CID175168816
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
SMILESCC(=O)Oc1cc(N)c(NC2CC(C)CC(C)(C)C2)cc1C
InChIInChI=1S/C18H28N2O2/c1-11-6-14(10-18(4,5)9-11)20-16-7-12(2)17(8-15(16)19)22-13(3)21/h7-8,11,14,20H,6,9-10,19H2,1-5H3
InChIKeySAPDEVDFFOVZRT-UHFFFAOYSA-N
XLogP4.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(2-Anilinoethylamino)chromen-2-one
CID 44364166
2-(3-methylbutylamino)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 134136068
2-(cyclohexylamino)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 134138241
6-Amino-7-(butylamino)-4-methyl-2H-chromen-2-one
CID 348701
7-[2-[Bis(2-aminoethyl)amino]ethylamino]-4-methylchromen-2-one
CID 23625608
[5-amino-2-fluoro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate
CID 158641052
[5-Amino-2-fluoro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
CID 175165816
[2-fluoro-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate
CID 175177584
[2-Fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
CID 175177586
7-(3-Methylbutyl)amino-4-methylcoumarin
CID 91730272
4,7-Diethylaminocoumarin
CID 129783138
4-ethoxy-5-fluoro-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 63592499

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate?
The IUPAC name of [5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate (CID 175168816) is [5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate.
What is the SMILES notation for [5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate?
The canonical SMILES for [5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate is CC(=O)Oc1cc(N)c(NC2CC(C)CC(C)(C)C2)cc1C.
What is the InChIKey of [5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate?
The InChIKey is SAPDEVDFFOVZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-11-6-14(10-18(4,5)9-11)20-16-7-12(2)17(8-15(16)19)22-13(3)21/h7-8,11,14,20H,6,9-10,19H2,1-5H3.
What are the key properties of [5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate?
[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate has a molecular weight of 304.43 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate is sourced from PubChem (CID 175168816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).