N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine

C16H27NO2 — CID 79547870

IUPACN-(2,2-diethoxyethyl)-1-phenylbutan-1-amine
SMILESCCCC(NCC(OCC)OCC)c1ccccc1
InChIInChI=1S/C16H27NO2/c1-4-10-15(14-11-8-7-9-12-14)17-13-16(18-5-2)19-6-3/h7-9,11-12,15-17H,4-6,10,13H2,1-3H3
InChIKeyXUCMQDTWGRAILZ-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.52
Rot. Bonds10

About N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine

N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine (PubChem CID 79547870) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-1-phenylbutan-1-amine
PubChem CID79547870
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC NameN-(2,2-diethoxyethyl)-1-phenylbutan-1-amine
SMILESCCCC(NCC(OCC)OCC)c1ccccc1
InChIInChI=1S/C16H27NO2/c1-4-10-15(14-11-8-7-9-12-14)17-13-16(18-5-2)19-6-3/h7-9,11-12,15-17H,4-6,10,13H2,1-3H3
InChIKeyXUCMQDTWGRAILZ-UHFFFAOYSA-N
XLogP3.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine?
The IUPAC name of N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine (CID 79547870) is N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine.
What is the SMILES notation for N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine?
The canonical SMILES for N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine is CCCC(NCC(OCC)OCC)c1ccccc1.
What is the InChIKey of N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine?
The InChIKey is XUCMQDTWGRAILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-10-15(14-11-8-7-9-12-14)17-13-16(18-5-2)19-6-3/h7-9,11-12,15-17H,4-6,10,13H2,1-3H3.
What are the key properties of N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine?
N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine has a molecular weight of 265.40 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-1-phenylbutan-1-amine is sourced from PubChem (CID 79547870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).