[(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine

C21H33N — CID 134568515

IUPAC[(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine
SMILESCCCCCC/C=C/C1CC[C@H](CN)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H33N/c1-2-3-4-5-6-10-13-19-14-15-20(17-22)21(19)16-18-11-8-7-9-12-18/h7-13,19-21H,2-6,14-17,22H2,1H3/b13-10+/t19?,20-,21-/m1/s1
InChIKeyIZLYDGMZVHFDAB-TUPZFVRVSA-N
MW299.50 g/mol
LogP5.36
Rot. Bonds9

About [(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine

[(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine (PubChem CID 134568515) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is [(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine.

Molecular Properties

Compound Name[(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine
PubChem CID134568515
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name[(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine
SMILESCCCCCC/C=C/C1CC[C@H](CN)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H33N/c1-2-3-4-5-6-10-13-19-14-15-20(17-22)21(19)16-18-11-8-7-9-12-18/h7-13,19-21H,2-6,14-17,22H2,1H3/b13-10+/t19?,20-,21-/m1/s1
InChIKeyIZLYDGMZVHFDAB-TUPZFVRVSA-N
XLogP5.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine?
The IUPAC name of [(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine (CID 134568515) is [(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine.
What is the SMILES notation for [(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine?
The canonical SMILES for [(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine is CCCCCC/C=C/C1CC[C@H](CN)[C@@H]1Cc1ccccc1.
What is the InChIKey of [(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine?
The InChIKey is IZLYDGMZVHFDAB-TUPZFVRVSA-N. The full InChI is InChI=1S/C21H33N/c1-2-3-4-5-6-10-13-19-14-15-20(17-22)21(19)16-18-11-8-7-9-12-18/h7-13,19-21H,2-6,14-17,22H2,1H3/b13-10+/t19?,20-,21-/m1/s1.
What are the key properties of [(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine?
[(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine has a molecular weight of 299.50 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-benzyl-3-[(E)-oct-1-enyl]cyclopentyl]methanamine is sourced from PubChem (CID 134568515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).