1-cyclooctylbut-3-en-1-amine

C12H23N — CID 80604015

IUPAC1-cyclooctylbut-3-en-1-amine
SMILESC=CCC(N)C1CCCCCCC1
InChIInChI=1S/C12H23N/c1-2-8-12(13)11-9-6-4-3-5-7-10-11/h2,11-12H,1,3-10,13H2
InChIKeyMBQBXIZHERQUCQ-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.25
Rot. Bonds3

About 1-cyclooctylbut-3-en-1-amine

1-cyclooctylbut-3-en-1-amine (PubChem CID 80604015) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 1-cyclooctylbut-3-en-1-amine.

Molecular Properties

Compound Name1-cyclooctylbut-3-en-1-amine
PubChem CID80604015
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name1-cyclooctylbut-3-en-1-amine
SMILESC=CCC(N)C1CCCCCCC1
InChIInChI=1S/C12H23N/c1-2-8-12(13)11-9-6-4-3-5-7-10-11/h2,11-12H,1,3-10,13H2
InChIKeyMBQBXIZHERQUCQ-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-cyclopropylbut-3-en-1-amine;hydrochloride
CID 50999328
(1S)-1,2-dicyclohexylethanamine
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2-cyclobutyl-1-cycloheptylethanamine
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2-cyclohexylpent-4-en-1-ol
CID 77257118
[(1R)-1-prop-2-enoxybut-3-enyl]cyclohexane
CID 100966370
[(3S)-hex-5-en-1-yn-3-yl]cyclohexane
CID 102433430
(1S)-1-cyclopentylethane-1,2-diamine
CID 55292792
1-(thiolan-2-yl)but-3-en-1-amine
CID 80622584
1-bromopent-4-en-2-ylcyclopentane
CID 131225659
1-cyclohexylpent-4-en-2-ol
CID 13166988
2-cyclohexyl-N-methylpent-4-en-1-amine
CID 77230357

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctylbut-3-en-1-amine?
The IUPAC name of 1-cyclooctylbut-3-en-1-amine (CID 80604015) is 1-cyclooctylbut-3-en-1-amine.
What is the SMILES notation for 1-cyclooctylbut-3-en-1-amine?
The canonical SMILES for 1-cyclooctylbut-3-en-1-amine is C=CCC(N)C1CCCCCCC1.
What is the InChIKey of 1-cyclooctylbut-3-en-1-amine?
The InChIKey is MBQBXIZHERQUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-2-8-12(13)11-9-6-4-3-5-7-10-11/h2,11-12H,1,3-10,13H2.
What are the key properties of 1-cyclooctylbut-3-en-1-amine?
1-cyclooctylbut-3-en-1-amine has a molecular weight of 181.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctylbut-3-en-1-amine is sourced from PubChem (CID 80604015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).