4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine

C11H19NO — CID 89039062

IUPAC4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine
SMILESCCC(C)COC1=CC=C(N)CC1
InChIInChI=1S/C11H19NO/c1-3-9(2)8-13-11-6-4-10(12)5-7-11/h4,6,9H,3,5,7-8,12H2,1-2H3
InChIKeyZFSIQQKCBVYWLI-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.57
Rot. Bonds4

About 4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine

4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine (PubChem CID 89039062) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine
PubChem CID89039062
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine
SMILESCCC(C)COC1=CC=C(N)CC1
InChIInChI=1S/C11H19NO/c1-3-9(2)8-13-11-6-4-10(12)5-7-11/h4,6,9H,3,5,7-8,12H2,1-2H3
InChIKeyZFSIQQKCBVYWLI-UHFFFAOYSA-N
XLogP2.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine (CID 89039062) is 4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine is CCC(C)COC1=CC=C(N)CC1.
What is the InChIKey of 4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine?
The InChIKey is ZFSIQQKCBVYWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-9(2)8-13-11-6-4-10(12)5-7-11/h4,6,9H,3,5,7-8,12H2,1-2H3.
What are the key properties of 4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine?
4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine has a molecular weight of 181.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutoxy)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 89039062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).