1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene

C31H43NO — CID 145478082

IUPAC1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene
SMILESCC.CN/C(C)=C(\C)OC1CCCC1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H19NO.C7H8.C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8(11-3)9(2)12-10-6-4-5-7-10;1-7-5-3-2-4-6-7;1-2/h1-10H;10-11H,4-7H2,1-3H3;2-6H,1H3;1-2H3/b;9-8+;;
InChIKeyBNKBQQKZKPGYGG-UHISEISRSA-N
MW445.69 g/mol
LogP8.79
Rot. Bonds4

About 1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene

1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene (PubChem CID 145478082) has the molecular formula C31H43NO and a molecular weight of 445.69 g/mol. Its IUPAC name is 1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene.

Molecular Properties

Compound Name1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene
PubChem CID145478082
Molecular FormulaC31H43NO
Molecular Weight445.69 g/mol
Exact Mass445.33
IUPAC Name1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene
SMILESCC.CN/C(C)=C(\C)OC1CCCC1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H19NO.C7H8.C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8(11-3)9(2)12-10-6-4-5-7-10;1-7-5-3-2-4-6-7;1-2/h1-10H;10-11H,4-7H2,1-3H3;2-6H,1H3;1-2H3/b;9-8+;;
InChIKeyBNKBQQKZKPGYGG-UHISEISRSA-N
XLogP8.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene?
The IUPAC name of 1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene (CID 145478082) is 1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene.
What is the SMILES notation for 1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene?
The canonical SMILES for 1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene is CC.CN/C(C)=C(\C)OC1CCCC1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene?
The InChIKey is BNKBQQKZKPGYGG-UHISEISRSA-N. The full InChI is InChI=1S/C12H10.C10H19NO.C7H8.C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8(11-3)9(2)12-10-6-4-5-7-10;1-7-5-3-2-4-6-7;1-2/h1-10H;10-11H,4-7H2,1-3H3;2-6H,1H3;1-2H3/b;9-8+;;.
What are the key properties of 1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene?
1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene has a molecular weight of 445.69 g/mol, XLogP of 8.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;(E)-3-cyclopentyloxy-N-methylbut-2-en-2-amine;ethane;toluene is sourced from PubChem (CID 145478082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).