3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine

C11H21N — CID 89135309

IUPAC3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine
SMILESCC/C=C/C1C[C@]1(C)CCCN
InChIInChI=1S/C11H21N/c1-3-4-6-10-9-11(10,2)7-5-8-12/h4,6,10H,3,5,7-9,12H2,1-2H3/b6-4+/t10?,11-/m0/s1
InChIKeyZEFMFHKBBHICDG-WWYFXSQNSA-N
MW167.30 g/mol
LogP2.72
Rot. Bonds5

About 3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine

3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine (PubChem CID 89135309) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine.

Molecular Properties

Compound Name3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine
PubChem CID89135309
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine
SMILESCC/C=C/C1C[C@]1(C)CCCN
InChIInChI=1S/C11H21N/c1-3-4-6-10-9-11(10,2)7-5-8-12/h4,6,10H,3,5,7-9,12H2,1-2H3/b6-4+/t10?,11-/m0/s1
InChIKeyZEFMFHKBBHICDG-WWYFXSQNSA-N
XLogP2.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine?
The IUPAC name of 3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine (CID 89135309) is 3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine.
What is the SMILES notation for 3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine?
The canonical SMILES for 3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine is CC/C=C/C1C[C@]1(C)CCCN.
What is the InChIKey of 3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine?
The InChIKey is ZEFMFHKBBHICDG-WWYFXSQNSA-N. The full InChI is InChI=1S/C11H21N/c1-3-4-6-10-9-11(10,2)7-5-8-12/h4,6,10H,3,5,7-9,12H2,1-2H3/b6-4+/t10?,11-/m0/s1.
What are the key properties of 3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine?
3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine has a molecular weight of 167.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-[(E)-but-1-enyl]-1-methylcyclopropyl]propan-1-amine is sourced from PubChem (CID 89135309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).