3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine

C16H23N — CID 79178813

IUPAC3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine
SMILESCC(C)=CC(N)C1(c2ccccc2)CCCC1
InChIInChI=1S/C16H23N/c1-13(2)12-15(17)16(10-6-7-11-16)14-8-4-3-5-9-14/h3-5,8-9,12,15H,6-7,10-11,17H2,1-2H3
InChIKeySHTDQWRYFCLKGN-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.79
Rot. Bonds3

About 3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine

3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine (PubChem CID 79178813) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine
PubChem CID79178813
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine
SMILESCC(C)=CC(N)C1(c2ccccc2)CCCC1
InChIInChI=1S/C16H23N/c1-13(2)12-15(17)16(10-6-7-11-16)14-8-4-3-5-9-14/h3-5,8-9,12,15H,6-7,10-11,17H2,1-2H3
InChIKeySHTDQWRYFCLKGN-UHFFFAOYSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.79
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-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine (CID 79178813) is 3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine is CC(C)=CC(N)C1(c2ccccc2)CCCC1.
What is the InChIKey of 3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine?
The InChIKey is SHTDQWRYFCLKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-13(2)12-15(17)16(10-6-7-11-16)14-8-4-3-5-9-14/h3-5,8-9,12,15H,6-7,10-11,17H2,1-2H3.
What are the key properties of 3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine?
3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine has a molecular weight of 229.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-phenylcyclopentyl)but-2-en-1-amine is sourced from PubChem (CID 79178813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).