methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate

C18H27NO2 — CID 138572077

IUPACmethyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCC2(C)CCC[C@H](C)C2)cc1
InChIInChI=1S/C18H27NO2/c1-14-5-4-10-18(2,13-14)11-12-19-16-8-6-15(7-9-16)17(20)21-3/h6-9,14,19H,4-5,10-13H2,1-3H3/t14-,18?/m0/s1
InChIKeyCYRDTAWCDHDQAD-PIVQAISJSA-N
MW289.42 g/mol
LogP4.49
Rot. Bonds5

About methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate

methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate (PubChem CID 138572077) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate
PubChem CID138572077
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCC2(C)CCC[C@H](C)C2)cc1
InChIInChI=1S/C18H27NO2/c1-14-5-4-10-18(2,13-14)11-12-19-16-8-6-15(7-9-16)17(20)21-3/h6-9,14,19H,4-5,10-13H2,1-3H3/t14-,18?/m0/s1
InChIKeyCYRDTAWCDHDQAD-PIVQAISJSA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate?
The IUPAC name of methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate (CID 138572077) is methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate.
What is the SMILES notation for methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate?
The canonical SMILES for methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate is COC(=O)c1ccc(NCCC2(C)CCC[C@H](C)C2)cc1.
What is the InChIKey of methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate?
The InChIKey is CYRDTAWCDHDQAD-PIVQAISJSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14-5-4-10-18(2,13-14)11-12-19-16-8-6-15(7-9-16)17(20)21-3/h6-9,14,19H,4-5,10-13H2,1-3H3/t14-,18?/m0/s1.
What are the key properties of methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate?
methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate has a molecular weight of 289.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3S)-1,3-dimethylcyclohexyl]ethylamino]benzoate is sourced from PubChem (CID 138572077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).