(2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine

C12H18BrNO — CID 106889685

IUPAC(2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNC/C(=C/c1occc1Br)CC
InChIInChI=1S/C12H18BrNO/c1-3-6-14-9-10(4-2)8-12-11(13)5-7-15-12/h5,7-8,14H,3-4,6,9H2,1-2H3/b10-8+
InChIKeyKXVLZAXNCWPNQU-CSKARUKUSA-N
MW272.19 g/mol
LogP3.84
Rot. Bonds6

About (2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine

(2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine (PubChem CID 106889685) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is (2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name(2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine
PubChem CID106889685
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name(2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNC/C(=C/c1occc1Br)CC
InChIInChI=1S/C12H18BrNO/c1-3-6-14-9-10(4-2)8-12-11(13)5-7-15-12/h5,7-8,14H,3-4,6,9H2,1-2H3/b10-8+
InChIKeyKXVLZAXNCWPNQU-CSKARUKUSA-N
XLogP3.84
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.84
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 (2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine?
The IUPAC name of (2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine (CID 106889685) is (2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for (2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine?
The canonical SMILES for (2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine is CCCNC/C(=C/c1occc1Br)CC.
What is the InChIKey of (2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine?
The InChIKey is KXVLZAXNCWPNQU-CSKARUKUSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-6-14-9-10(4-2)8-12-11(13)5-7-15-12/h5,7-8,14H,3-4,6,9H2,1-2H3/b10-8+.
What are the key properties of (2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine?
(2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 106889685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).