2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine

C11H18N2 — CID 167073831

IUPAC2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine
SMILESC=CC(=C)C1C(N)C1/N=C(\C)CC
InChIInChI=1S/C11H18N2/c1-5-7(3)9-10(12)11(9)13-8(4)6-2/h5,9-11H,1,3,6,12H2,2,4H3/b13-8+
InChIKeyXBESSDXVKZDXGQ-MDWZMJQESA-N
MW178.28 g/mol
LogP1.93
Rot. Bonds4

About 2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine

2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine (PubChem CID 167073831) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine
PubChem CID167073831
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine
SMILESC=CC(=C)C1C(N)C1/N=C(\C)CC
InChIInChI=1S/C11H18N2/c1-5-7(3)9-10(12)11(9)13-8(4)6-2/h5,9-11H,1,3,6,12H2,2,4H3/b13-8+
InChIKeyXBESSDXVKZDXGQ-MDWZMJQESA-N
XLogP1.93
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine?
The IUPAC name of 2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine (CID 167073831) is 2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine?
The canonical SMILES for 2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine is C=CC(=C)C1C(N)C1/N=C(\C)CC.
What is the InChIKey of 2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine?
The InChIKey is XBESSDXVKZDXGQ-MDWZMJQESA-N. The full InChI is InChI=1S/C11H18N2/c1-5-7(3)9-10(12)11(9)13-8(4)6-2/h5,9-11H,1,3,6,12H2,2,4H3/b13-8+.
What are the key properties of 2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine?
2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine has a molecular weight of 178.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-3-(butan-2-ylideneamino)cyclopropan-1-amine is sourced from PubChem (CID 167073831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).