1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen

C13H27NO — CID 176567786

IUPAC1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen
SMILESCCC(C)NC1CCC(CC(C)=O)CC1.[H][H]
InChIInChI=1S/C13H25NO.H2/c1-4-10(2)14-13-7-5-12(6-8-13)9-11(3)15;/h10,12-14H,4-9H2,1-3H3;1H
InChIKeyIMAMJVRABQRSQJ-UHFFFAOYSA-N
MW213.37 g/mol
LogP3.16
Rot. Bonds5

About 1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen

1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen (PubChem CID 176567786) has the molecular formula C13H27NO and a molecular weight of 213.37 g/mol. Its IUPAC name is 1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen.

Molecular Properties

Compound Name1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen
PubChem CID176567786
Molecular FormulaC13H27NO
Molecular Weight213.37 g/mol
Exact Mass213.21
IUPAC Name1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen
SMILESCCC(C)NC1CCC(CC(C)=O)CC1.[H][H]
InChIInChI=1S/C13H25NO.H2/c1-4-10(2)14-13-7-5-12(6-8-13)9-11(3)15;/h10,12-14H,4-9H2,1-3H3;1H
InChIKeyIMAMJVRABQRSQJ-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen?
The IUPAC name of 1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen (CID 176567786) is 1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen.
What is the SMILES notation for 1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen?
The canonical SMILES for 1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen is CCC(C)NC1CCC(CC(C)=O)CC1.[H][H].
What is the InChIKey of 1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen?
The InChIKey is IMAMJVRABQRSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.H2/c1-4-10(2)14-13-7-5-12(6-8-13)9-11(3)15;/h10,12-14H,4-9H2,1-3H3;1H.
What are the key properties of 1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen?
1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen has a molecular weight of 213.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butan-2-ylamino)cyclohexyl]propan-2-one;molecular hydrogen is sourced from PubChem (CID 176567786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).