N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine

C20H21N — CID 90934549

IUPACN-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine
SMILESC#Cc1cccc(CNC2CC(c3ccccc3)C2C)c1
InChIInChI=1S/C20H21N/c1-3-16-8-7-9-17(12-16)14-21-20-13-19(15(20)2)18-10-5-4-6-11-18/h1,4-12,15,19-21H,13-14H2,2H3
InChIKeyGWCYODVMMFEEJI-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.95
Rot. Bonds4

About N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine

N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine (PubChem CID 90934549) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine.

Molecular Properties

Compound NameN-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine
PubChem CID90934549
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC NameN-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine
SMILESC#Cc1cccc(CNC2CC(c3ccccc3)C2C)c1
InChIInChI=1S/C20H21N/c1-3-16-8-7-9-17(12-16)14-21-20-13-19(15(20)2)18-10-5-4-6-11-18/h1,4-12,15,19-21H,13-14H2,2H3
InChIKeyGWCYODVMMFEEJI-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine?
The IUPAC name of N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine (CID 90934549) is N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine.
What is the SMILES notation for N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine?
The canonical SMILES for N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine is C#Cc1cccc(CNC2CC(c3ccccc3)C2C)c1.
What is the InChIKey of N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine?
The InChIKey is GWCYODVMMFEEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-3-16-8-7-9-17(12-16)14-21-20-13-19(15(20)2)18-10-5-4-6-11-18/h1,4-12,15,19-21H,13-14H2,2H3.
What are the key properties of N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine?
N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine has a molecular weight of 275.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethynylphenyl)methyl]-2-methyl-3-phenylcyclobutan-1-amine is sourced from PubChem (CID 90934549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).