2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one

C18H27NO — CID 166083528

IUPAC2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one
SMILESCC(C)CCN(Cc1ccccc1)C1CCCCC1=O
InChIInChI=1S/C18H27NO/c1-15(2)12-13-19(14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)20/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3
InChIKeyLRVAKGWPOHUCEK-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.05
Rot. Bonds6

About 2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one

2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one (PubChem CID 166083528) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one
PubChem CID166083528
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one
SMILESCC(C)CCN(Cc1ccccc1)C1CCCCC1=O
InChIInChI=1S/C18H27NO/c1-15(2)12-13-19(14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)20/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3
InChIKeyLRVAKGWPOHUCEK-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 670103
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CID 94897
1-Benzyl-4-methylpyrrolidin-3-one
CID 12430980
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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one?
The IUPAC name of 2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one (CID 166083528) is 2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one.
What is the SMILES notation for 2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one?
The canonical SMILES for 2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one is CC(C)CCN(Cc1ccccc1)C1CCCCC1=O.
What is the InChIKey of 2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one?
The InChIKey is LRVAKGWPOHUCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-15(2)12-13-19(14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)20/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3.
What are the key properties of 2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one?
2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one is sourced from PubChem (CID 166083528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).