N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine

C19H27N — CID 116662248

IUPACN-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine
SMILESCCNCC1(C2=CCCCC2)CC(c2ccccc2)C1
InChIInChI=1S/C19H27N/c1-2-20-15-19(18-11-7-4-8-12-18)13-17(14-19)16-9-5-3-6-10-16/h3,5-6,9-11,17,20H,2,4,7-8,12-15H2,1H3
InChIKeyQQWLPDURDOGBEM-UHFFFAOYSA-N
MW269.43 g/mol
LogP4.66
Rot. Bonds5

About N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine

N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine (PubChem CID 116662248) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine
PubChem CID116662248
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC NameN-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine
SMILESCCNCC1(C2=CCCCC2)CC(c2ccccc2)C1
InChIInChI=1S/C19H27N/c1-2-20-15-19(18-11-7-4-8-12-18)13-17(14-19)16-9-5-3-6-10-16/h3,5-6,9-11,17,20H,2,4,7-8,12-15H2,1H3
InChIKeyQQWLPDURDOGBEM-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.66
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 N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine?
The IUPAC name of N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine (CID 116662248) is N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine?
The canonical SMILES for N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine is CCNCC1(C2=CCCCC2)CC(c2ccccc2)C1.
What is the InChIKey of N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine?
The InChIKey is QQWLPDURDOGBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N/c1-2-20-15-19(18-11-7-4-8-12-18)13-17(14-19)16-9-5-3-6-10-16/h3,5-6,9-11,17,20H,2,4,7-8,12-15H2,1H3.
What are the key properties of N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine?
N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine has a molecular weight of 269.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclohexen-1-yl)-3-phenylcyclobutyl]methyl]ethanamine is sourced from PubChem (CID 116662248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).