2-(butylaminomethyl)cyclohex-2-en-1-one

C11H19NO — CID 21391819

IUPAC2-(butylaminomethyl)cyclohex-2-en-1-one
SMILESCCCCNCC1=CCCCC1=O
InChIInChI=1S/C11H19NO/c1-2-3-8-12-9-10-6-4-5-7-11(10)13/h6,12H,2-5,7-9H2,1H3
InChIKeyHCQHKGJXOZVBMM-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.06
Rot. Bonds5

About 2-(butylaminomethyl)cyclohex-2-en-1-one

2-(butylaminomethyl)cyclohex-2-en-1-one (PubChem CID 21391819) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-(butylaminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(butylaminomethyl)cyclohex-2-en-1-one
PubChem CID21391819
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-(butylaminomethyl)cyclohex-2-en-1-one
SMILESCCCCNCC1=CCCCC1=O
InChIInChI=1S/C11H19NO/c1-2-3-8-12-9-10-6-4-5-7-11(10)13/h6,12H,2-5,7-9H2,1H3
InChIKeyHCQHKGJXOZVBMM-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylaminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(butylaminomethyl)cyclohex-2-en-1-one (CID 21391819) is 2-(butylaminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(butylaminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(butylaminomethyl)cyclohex-2-en-1-one is CCCCNCC1=CCCCC1=O.
What is the InChIKey of 2-(butylaminomethyl)cyclohex-2-en-1-one?
The InChIKey is HCQHKGJXOZVBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-2-3-8-12-9-10-6-4-5-7-11(10)13/h6,12H,2-5,7-9H2,1H3.
What are the key properties of 2-(butylaminomethyl)cyclohex-2-en-1-one?
2-(butylaminomethyl)cyclohex-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylaminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 21391819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).