[4-[(benzylamino)methyl]cyclohexyl] butanoate

C18H27NO2 — CID 91414149

IUPAC[4-[(benzylamino)methyl]cyclohexyl] butanoate
SMILESCCCC(=O)OC1CCC(CNCc2ccccc2)CC1
InChIInChI=1S/C18H27NO2/c1-2-6-18(20)21-17-11-9-16(10-12-17)14-19-13-15-7-4-3-5-8-15/h3-5,7-8,16-17,19H,2,6,9-14H2,1H3
InChIKeyUNHTWSKZTBQZMT-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.68
Rot. Bonds7

About [4-[(benzylamino)methyl]cyclohexyl] butanoate

[4-[(benzylamino)methyl]cyclohexyl] butanoate (PubChem CID 91414149) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [4-[(benzylamino)methyl]cyclohexyl] butanoate.

Molecular Properties

Compound Name[4-[(benzylamino)methyl]cyclohexyl] butanoate
PubChem CID91414149
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[4-[(benzylamino)methyl]cyclohexyl] butanoate
SMILESCCCC(=O)OC1CCC(CNCc2ccccc2)CC1
InChIInChI=1S/C18H27NO2/c1-2-6-18(20)21-17-11-9-16(10-12-17)14-19-13-15-7-4-3-5-8-15/h3-5,7-8,16-17,19H,2,6,9-14H2,1H3
InChIKeyUNHTWSKZTBQZMT-UHFFFAOYSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(benzylamino)methyl]cyclohexyl] butanoate?
The IUPAC name of [4-[(benzylamino)methyl]cyclohexyl] butanoate (CID 91414149) is [4-[(benzylamino)methyl]cyclohexyl] butanoate.
What is the SMILES notation for [4-[(benzylamino)methyl]cyclohexyl] butanoate?
The canonical SMILES for [4-[(benzylamino)methyl]cyclohexyl] butanoate is CCCC(=O)OC1CCC(CNCc2ccccc2)CC1.
What is the InChIKey of [4-[(benzylamino)methyl]cyclohexyl] butanoate?
The InChIKey is UNHTWSKZTBQZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-6-18(20)21-17-11-9-16(10-12-17)14-19-13-15-7-4-3-5-8-15/h3-5,7-8,16-17,19H,2,6,9-14H2,1H3.
What are the key properties of [4-[(benzylamino)methyl]cyclohexyl] butanoate?
[4-[(benzylamino)methyl]cyclohexyl] butanoate has a molecular weight of 289.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(benzylamino)methyl]cyclohexyl] butanoate is sourced from PubChem (CID 91414149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).