[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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Related Compounds

[4-(3-phenylpropanoyloxy)cyclohexyl] 3-phenylpropanoate
CID 134843861
N-benzyl-1-cyclobutylmethanamine;methanol
CID 170726729
N-benzyl-1-(4-phenylmethoxycyclohexyl)methanamine;hydrochloride
CID 171784857
benzaldehyde;N-benzyl-1-cyclopropylmethanamine
CID 158539783
cyclopropyl 2-phenylacetate
CID 135066962
4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid
CID 90015837
(4-hydroxycyclohexyl) 3-phenylpropanoate
CID 132584936
[4-(4-aminophenyl)cyclohexyl] butanoate
CID 175259325
[(3S)-1-benzylpiperidin-3-yl] butanoate
CID 132566601
(4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate
CID 155660059
ethyl 3-[2-[(benzylamino)methyl]pyrrolidin-1-yl]propanoate
CID 58861501
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol
CID 143767157

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).