[4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate

C15H26N2O — CID 89054418

IUPAC[4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate
SMILES[H]/N=C(\CC)OC1C=CC(CNCCC(C)C)=CC1
InChIInChI=1S/C15H26N2O/c1-4-15(16)18-14-7-5-13(6-8-14)11-17-10-9-12(2)3/h5-7,12,14,16-17H,4,8-11H2,1-3H3/b16-15+
InChIKeyUUNHXUXZOYNNCJ-FOCLMDBBSA-N
MW250.39 g/mol
LogP3.28
Rot. Bonds7

About [4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate

[4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate (PubChem CID 89054418) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is [4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate.

Molecular Properties

Compound Name[4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate
PubChem CID89054418
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name[4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate
SMILES[H]/N=C(\CC)OC1C=CC(CNCCC(C)C)=CC1
InChIInChI=1S/C15H26N2O/c1-4-15(16)18-14-7-5-13(6-8-14)11-17-10-9-12(2)3/h5-7,12,14,16-17H,4,8-11H2,1-3H3/b16-15+
InChIKeyUUNHXUXZOYNNCJ-FOCLMDBBSA-N
XLogP3.28
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate?
The IUPAC name of [4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate (CID 89054418) is [4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate.
What is the SMILES notation for [4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate?
The canonical SMILES for [4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate is [H]/N=C(\CC)OC1C=CC(CNCCC(C)C)=CC1.
What is the InChIKey of [4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate?
The InChIKey is UUNHXUXZOYNNCJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H26N2O/c1-4-15(16)18-14-7-5-13(6-8-14)11-17-10-9-12(2)3/h5-7,12,14,16-17H,4,8-11H2,1-3H3/b16-15+.
What are the key properties of [4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate?
[4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate has a molecular weight of 250.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylbutylamino)methyl]cyclohexa-2,4-dien-1-yl] propanimidate is sourced from PubChem (CID 89054418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).