4-[bis(3-methylbutyl)amino]cyclohexan-1-one

C16H31NO — CID 114011303

IUPAC4-[bis(3-methylbutyl)amino]cyclohexan-1-one
SMILESCC(C)CCN(CCC(C)C)C1CCC(=O)CC1
InChIInChI=1S/C16H31NO/c1-13(2)9-11-17(12-10-14(3)4)15-5-7-16(18)8-6-15/h13-15H,5-12H2,1-4H3
InChIKeyXSYJNHJJZUBOTP-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.89
Rot. Bonds7

About 4-[bis(3-methylbutyl)amino]cyclohexan-1-one

4-[bis(3-methylbutyl)amino]cyclohexan-1-one (PubChem CID 114011303) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 4-[bis(3-methylbutyl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[bis(3-methylbutyl)amino]cyclohexan-1-one
PubChem CID114011303
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name4-[bis(3-methylbutyl)amino]cyclohexan-1-one
SMILESCC(C)CCN(CCC(C)C)C1CCC(=O)CC1
InChIInChI=1S/C16H31NO/c1-13(2)9-11-17(12-10-14(3)4)15-5-7-16(18)8-6-15/h13-15H,5-12H2,1-4H3
InChIKeyXSYJNHJJZUBOTP-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[cyclopropyl(3-methylbutyl)amino]cyclohexan-1-one
CID 114762136
3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile
CID 114762152
1-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]piperidin-4-one
CID 78974180
3-[bis(2-methylpropyl)amino]cyclopentan-1-one
CID 79643153
3-[cyclopropyl(3-methylbutyl)amino]propanoic acid
CID 60839527
5-[cyclopropyl(3-methylbutyl)amino]pentan-2-one
CID 78974221
4-[methyl(4-methylpentan-2-yl)amino]cyclohexan-1-one
CID 114762129
3-[cyclohexyl(3-methylbutyl)amino]propanoic acid
CID 82328845
N,N-bis(3-methylbutyl)azetidin-3-amine
CID 102672532
4-[2-ethoxyethyl(ethyl)amino]cyclohexan-1-one
CID 114762224
N'-cyclopropyl-2-methyl-N'-(3-methylbutyl)pentane-1,5-diamine
CID 82684072
N'-cyclopropyl-2-methyl-N'-(3-methylbutyl)propane-1,3-diamine
CID 78973832

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-methylbutyl)amino]cyclohexan-1-one?
The IUPAC name of 4-[bis(3-methylbutyl)amino]cyclohexan-1-one (CID 114011303) is 4-[bis(3-methylbutyl)amino]cyclohexan-1-one.
What is the SMILES notation for 4-[bis(3-methylbutyl)amino]cyclohexan-1-one?
The canonical SMILES for 4-[bis(3-methylbutyl)amino]cyclohexan-1-one is CC(C)CCN(CCC(C)C)C1CCC(=O)CC1.
What is the InChIKey of 4-[bis(3-methylbutyl)amino]cyclohexan-1-one?
The InChIKey is XSYJNHJJZUBOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-13(2)9-11-17(12-10-14(3)4)15-5-7-16(18)8-6-15/h13-15H,5-12H2,1-4H3.
What are the key properties of 4-[bis(3-methylbutyl)amino]cyclohexan-1-one?
4-[bis(3-methylbutyl)amino]cyclohexan-1-one has a molecular weight of 253.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-methylbutyl)amino]cyclohexan-1-one is sourced from PubChem (CID 114011303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).