3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one

C16H29NO2 — CID 162779561

IUPAC3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one
SMILESCC(C)C(=O)CC1CCCCC1NC1CCOCC1
InChIInChI=1S/C16H29NO2/c1-12(2)16(18)11-13-5-3-4-6-15(13)17-14-7-9-19-10-8-14/h12-15,17H,3-11H2,1-2H3
InChIKeySHMFQBHVIWIVPN-UHFFFAOYSA-N
MW267.41 g/mol
LogP2.93
Rot. Bonds5

About 3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one

3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one (PubChem CID 162779561) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one
PubChem CID162779561
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one
SMILESCC(C)C(=O)CC1CCCCC1NC1CCOCC1
InChIInChI=1S/C16H29NO2/c1-12(2)16(18)11-13-5-3-4-6-15(13)17-14-7-9-19-10-8-14/h12-15,17H,3-11H2,1-2H3
InChIKeySHMFQBHVIWIVPN-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one?
The IUPAC name of 3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one (CID 162779561) is 3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one?
The canonical SMILES for 3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one is CC(C)C(=O)CC1CCCCC1NC1CCOCC1.
What is the InChIKey of 3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one?
The InChIKey is SHMFQBHVIWIVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-12(2)16(18)11-13-5-3-4-6-15(13)17-14-7-9-19-10-8-14/h12-15,17H,3-11H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one?
3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one has a molecular weight of 267.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(oxan-4-ylamino)cyclohexyl]butan-2-one is sourced from PubChem (CID 162779561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).