1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one

C15H27NO2 — CID 116592511

IUPAC1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one
SMILESNCC1CCC(C(=O)CCCC2CCCO2)CC1
InChIInChI=1S/C15H27NO2/c16-11-12-6-8-13(9-7-12)15(17)5-1-3-14-4-2-10-18-14/h12-14H,1-11,16H2
InChIKeyAPYSMRFWFFIFQN-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.67
Rot. Bonds6

About 1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one

1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one (PubChem CID 116592511) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one
PubChem CID116592511
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one
SMILESNCC1CCC(C(=O)CCCC2CCCO2)CC1
InChIInChI=1S/C15H27NO2/c16-11-12-6-8-13(9-7-12)15(17)5-1-3-14-4-2-10-18-14/h12-14H,1-11,16H2
InChIKeyAPYSMRFWFFIFQN-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(oxolan-2-yl)-1-(4-propylcyclohexyl)butan-1-one
CID 65425226
1-(4-aminocyclohexyl)-3-(oxolan-2-yl)propan-1-one
CID 116557342
5-(oxolan-2-yl)pentanamide
CID 67128385
1-cyclopropyl-3-(oxan-2-yl)propan-1-one
CID 79416719
5-[(2R)-oxolan-2-yl]pentanoic acid
CID 67391734
7-(oxolan-2-yl)heptanoic acid
CID 174977398
1-(2-methylcyclopentyl)-4-(oxolan-2-yl)butan-1-one
CID 107187091
1-(oxolan-2-yl)undecan-4-one
CID 114976697
[1-[3-(oxolan-2-yl)propyl]piperidin-4-yl]methanamine
CID 65158902
4-(oxolan-2-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)butan-1-one
CID 65408979
1-chloro-7-(oxolan-2-yl)heptan-4-one
CID 66044442
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one (CID 116592511) is 1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one is NCC1CCC(C(=O)CCCC2CCCO2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one?
The InChIKey is APYSMRFWFFIFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c16-11-12-6-8-13(9-7-12)15(17)5-1-3-14-4-2-10-18-14/h12-14H,1-11,16H2.
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one?
1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one has a molecular weight of 253.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one is sourced from PubChem (CID 116592511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).