(3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate

C17H25NO2 — CID 64747289

IUPAC(3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate
SMILESCC1CCC(OC(=O)c2ccc(CCN)cc2)CC1C
InChIInChI=1S/C17H25NO2/c1-12-3-8-16(11-13(12)2)20-17(19)15-6-4-14(5-7-15)9-10-18/h4-7,12-13,16H,3,8-11,18H2,1-2H3
InChIKeySLXLTCAMOFXTLH-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.17
Rot. Bonds4

About (3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate

(3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate (PubChem CID 64747289) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate
PubChem CID64747289
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate
SMILESCC1CCC(OC(=O)c2ccc(CCN)cc2)CC1C
InChIInChI=1S/C17H25NO2/c1-12-3-8-16(11-13(12)2)20-17(19)15-6-4-14(5-7-15)9-10-18/h4-7,12-13,16H,3,8-11,18H2,1-2H3
InChIKeySLXLTCAMOFXTLH-UHFFFAOYSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylcyclohexyl) 4-aminobenzoate
CID 64746890
oxetan-3-yl 4-(2-aminoethyl)benzoate
CID 102606652
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335
(3,4-dimethylcyclohexyl) 2-aminopyridine-4-carboxylate
CID 64746905
cyclobutyl 4-(aminomethyl)benzoate
CID 62217403
(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
CID 104983557
cyclohexylmethyl 4-(2-aminoethyl)benzoate
CID 55068002
(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate
CID 114341431
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
(3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate
CID 81317995

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate (CID 64747289) is (3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate is CC1CCC(OC(=O)c2ccc(CCN)cc2)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate?
The InChIKey is SLXLTCAMOFXTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-3-8-16(11-13(12)2)20-17(19)15-6-4-14(5-7-15)9-10-18/h4-7,12-13,16H,3,8-11,18H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate?
(3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate has a molecular weight of 275.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate is sourced from PubChem (CID 64747289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).