N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine

C18H29NO2 — CID 79578097

IUPACN-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine
SMILESCCCOCC(NCC)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H29NO2/c1-3-12-21-15-17(19-4-2)18(10-13-20-14-11-18)16-8-6-5-7-9-16/h5-9,17,19H,3-4,10-15H2,1-2H3
InChIKeyZSPZGYGBTDJYGX-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.14
Rot. Bonds8

About N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine

N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine (PubChem CID 79578097) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine.

Molecular Properties

Compound NameN-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine
PubChem CID79578097
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine
SMILESCCCOCC(NCC)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H29NO2/c1-3-12-21-15-17(19-4-2)18(10-13-20-14-11-18)16-8-6-5-7-9-16/h5-9,17,19H,3-4,10-15H2,1-2H3
InChIKeyZSPZGYGBTDJYGX-UHFFFAOYSA-N
XLogP3.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine?
The IUPAC name of N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine (CID 79578097) is N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine.
What is the SMILES notation for N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine?
The canonical SMILES for N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine is CCCOCC(NCC)C1(c2ccccc2)CCOCC1.
What is the InChIKey of N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine?
The InChIKey is ZSPZGYGBTDJYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-12-21-15-17(19-4-2)18(10-13-20-14-11-18)16-8-6-5-7-9-16/h5-9,17,19H,3-4,10-15H2,1-2H3.
What are the key properties of N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine?
N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine has a molecular weight of 291.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-phenyloxan-4-yl)-2-propoxyethanamine is sourced from PubChem (CID 79578097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).