[2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate

C21H33NO2 — CID 175786067

IUPAC[2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
SMILESCC(C)c1cccc(OC(=O)CC2(CN)CCCCC2)c1C(C)C
InChIInChI=1S/C21H33NO2/c1-15(2)17-9-8-10-18(20(17)16(3)4)24-19(23)13-21(14-22)11-6-5-7-12-21/h8-10,15-16H,5-7,11-14,22H2,1-4H3
InChIKeyVMHQDWSUIPSWTO-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.14
Rot. Bonds6

About [2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate

[2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate (PubChem CID 175786067) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is [2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate.

Molecular Properties

Compound Name[2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
PubChem CID175786067
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name[2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
SMILESCC(C)c1cccc(OC(=O)CC2(CN)CCCCC2)c1C(C)C
InChIInChI=1S/C21H33NO2/c1-15(2)17-9-8-10-18(20(17)16(3)4)24-19(23)13-21(14-22)11-6-5-7-12-21/h8-10,15-16H,5-7,11-14,22H2,1-4H3
InChIKeyVMHQDWSUIPSWTO-UHFFFAOYSA-N
XLogP5.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid
CID 25113773
[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid
CID 157303755
[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
CID 89021004
bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142748011
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate
CID 56849135
2-methylpropyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161222
1-[2,3-di(propan-2-yl)phenyl]peroxyperoxy-2,3-di(propan-2-yl)benzene
CID 141059308
1-[1-(aminomethyl)cyclohexyl]-3-(2,6-dimethylphenyl)propan-2-one
CID 116614360
2-[1-(aminomethyl)cyclohexyl]-1-(4-propan-2-yloxyphenyl)ethanone
CID 116614346
2-[1-(aminomethyl)cyclobutyl]-N-(2-propan-2-yloxyphenyl)acetamide
CID 81179451
naphthalen-1-yl 2-(1-hydroxycyclopentyl)acetate
CID 91093262
2-[1-(aminomethyl)cyclobutyl]-N-[2-(1-hydroxyethyl)phenyl]acetamide
CID 81168561

Frequently Asked Questions

What is the IUPAC name of [2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate?
The IUPAC name of [2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate (CID 175786067) is [2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate.
What is the SMILES notation for [2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate?
The canonical SMILES for [2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate is CC(C)c1cccc(OC(=O)CC2(CN)CCCCC2)c1C(C)C.
What is the InChIKey of [2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate?
The InChIKey is VMHQDWSUIPSWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-15(2)17-9-8-10-18(20(17)16(3)4)24-19(23)13-21(14-22)11-6-5-7-12-21/h8-10,15-16H,5-7,11-14,22H2,1-4H3.
What are the key properties of [2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate?
[2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate has a molecular weight of 331.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate is sourced from PubChem (CID 175786067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).