N-(2-phenylethyl)pentan-3-imine

C13H19N — CID 12743958

IUPACN-(2-phenylethyl)pentan-3-imine
SMILESCCC(CC)=NCCc1ccccc1
InChIInChI=1S/C13H19N/c1-3-13(4-2)14-11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyRGPPNSZFJRMVFW-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.49
Rot. Bonds5

About N-(2-phenylethyl)pentan-3-imine

N-(2-phenylethyl)pentan-3-imine (PubChem CID 12743958) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is N-(2-phenylethyl)pentan-3-imine.

Molecular Properties

Compound NameN-(2-phenylethyl)pentan-3-imine
PubChem CID12743958
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC NameN-(2-phenylethyl)pentan-3-imine
SMILESCCC(CC)=NCCc1ccccc1
InChIInChI=1S/C13H19N/c1-3-13(4-2)14-11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyRGPPNSZFJRMVFW-UHFFFAOYSA-N
XLogP3.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)pentan-3-imine?
The IUPAC name of N-(2-phenylethyl)pentan-3-imine (CID 12743958) is N-(2-phenylethyl)pentan-3-imine.
What is the SMILES notation for N-(2-phenylethyl)pentan-3-imine?
The canonical SMILES for N-(2-phenylethyl)pentan-3-imine is CCC(CC)=NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)pentan-3-imine?
The InChIKey is RGPPNSZFJRMVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-3-13(4-2)14-11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of N-(2-phenylethyl)pentan-3-imine?
N-(2-phenylethyl)pentan-3-imine has a molecular weight of 189.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)pentan-3-imine is sourced from PubChem (CID 12743958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).