[4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone

C15H27NO2 — CID 116603187

IUPAC[4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone
SMILESCC1CC(C)CC(C(=O)C2(CN)CCOCC2)C1
InChIInChI=1S/C15H27NO2/c1-11-7-12(2)9-13(8-11)14(17)15(10-16)3-5-18-6-4-15/h11-13H,3-10,16H2,1-2H3
InChIKeyGAISGCGULDVFKE-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.38
Rot. Bonds3

About [4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone

[4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone (PubChem CID 116603187) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone
PubChem CID116603187
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name[4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone
SMILESCC1CC(C)CC(C(=O)C2(CN)CCOCC2)C1
InChIInChI=1S/C15H27NO2/c1-11-7-12(2)9-13(8-11)14(17)15(10-16)3-5-18-6-4-15/h11-13H,3-10,16H2,1-2H3
InChIKeyGAISGCGULDVFKE-UHFFFAOYSA-N
XLogP2.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone (CID 116603187) is [4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone is CC1CC(C)CC(C(=O)C2(CN)CCOCC2)C1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone?
The InChIKey is GAISGCGULDVFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-11-7-12(2)9-13(8-11)14(17)15(10-16)3-5-18-6-4-15/h11-13H,3-10,16H2,1-2H3.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone?
[4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone has a molecular weight of 253.39 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-(3,5-dimethylcyclohexyl)methanone is sourced from PubChem (CID 116603187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).