1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one

C15H27NO2 — CID 114193622

IUPAC1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one
SMILESNCC1(C(=O)CCC2CCCCC2)CCOCC1
InChIInChI=1S/C15H27NO2/c16-12-15(8-10-18-11-9-15)14(17)7-6-13-4-2-1-3-5-13/h13H,1-12,16H2
InChIKeyDQHKXPZJVFIMGY-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.67
Rot. Bonds5

About 1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one

1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one (PubChem CID 114193622) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one
PubChem CID114193622
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one
SMILESNCC1(C(=O)CCC2CCCCC2)CCOCC1
InChIInChI=1S/C15H27NO2/c16-12-15(8-10-18-11-9-15)14(17)7-6-13-4-2-1-3-5-13/h13H,1-12,16H2
InChIKeyDQHKXPZJVFIMGY-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one (CID 114193622) is 1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one is NCC1(C(=O)CCC2CCCCC2)CCOCC1.
What is the InChIKey of 1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one?
The InChIKey is DQHKXPZJVFIMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c16-12-15(8-10-18-11-9-15)14(17)7-6-13-4-2-1-3-5-13/h13H,1-12,16H2.
What are the key properties of 1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one?
1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one has a molecular weight of 253.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxan-4-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 114193622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).