2-phenoxyethanamine;3-phenylpropanoyl chloride

C17H20ClNO2 — CID 158990804

IUPAC2-phenoxyethanamine;3-phenylpropanoyl chloride
SMILESNCCOc1ccccc1.O=C(Cl)CCc1ccccc1
InChIInChI=1S/C9H9ClO.C8H11NO/c10-9(11)7-6-8-4-2-1-3-5-8;9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2;1-5H,6-7,9H2
InChIKeyJQDFRSOCZBGEDJ-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.41
Rot. Bonds6

About 2-phenoxyethanamine;3-phenylpropanoyl chloride

2-phenoxyethanamine;3-phenylpropanoyl chloride (PubChem CID 158990804) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-phenoxyethanamine;3-phenylpropanoyl chloride.

Molecular Properties

Compound Name2-phenoxyethanamine;3-phenylpropanoyl chloride
PubChem CID158990804
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name2-phenoxyethanamine;3-phenylpropanoyl chloride
SMILESNCCOc1ccccc1.O=C(Cl)CCc1ccccc1
InChIInChI=1S/C9H9ClO.C8H11NO/c10-9(11)7-6-8-4-2-1-3-5-8;9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2;1-5H,6-7,9H2
InChIKeyJQDFRSOCZBGEDJ-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-phenylpropanoyl chloride
CID 90742356
2-phenoxyethyl 2-aminoacetate
CID 61302270
3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride
CID 159375897
2-chloroethyl 3-phenylpropanoate
CID 13096483
4-phenylbutanoyl chloride
CID 11789865
2-(2-phenoxyethoxy)ethyl 3-[3-[3-oxo-3-[2-(2-phenoxyethoxy)ethoxy]propyl]phenyl]propanoate
CID 158754091
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
3-phenylpropyl N-(2-phenoxyethyl)carbamate
CID 6733581
[4-[4-(2-phenylethoxy)phenoxy]phenyl] carbonochloridate
CID 151242428
4-(2-phenoxyethoxy)-N'-(3-phenylpropanoyl)benzohydrazide
CID 4952848
2-bromoethyl 3-phenylpropanoate
CID 101450584
2-[4-(3-phenylpropoxy)phenyl]ethanamine;hydrochloride
CID 11680862

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethanamine;3-phenylpropanoyl chloride?
The IUPAC name of 2-phenoxyethanamine;3-phenylpropanoyl chloride (CID 158990804) is 2-phenoxyethanamine;3-phenylpropanoyl chloride.
What is the SMILES notation for 2-phenoxyethanamine;3-phenylpropanoyl chloride?
The canonical SMILES for 2-phenoxyethanamine;3-phenylpropanoyl chloride is NCCOc1ccccc1.O=C(Cl)CCc1ccccc1.
What is the InChIKey of 2-phenoxyethanamine;3-phenylpropanoyl chloride?
The InChIKey is JQDFRSOCZBGEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO.C8H11NO/c10-9(11)7-6-8-4-2-1-3-5-8;9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2;1-5H,6-7,9H2.
What are the key properties of 2-phenoxyethanamine;3-phenylpropanoyl chloride?
2-phenoxyethanamine;3-phenylpropanoyl chloride has a molecular weight of 305.81 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethanamine;3-phenylpropanoyl chloride is sourced from PubChem (CID 158990804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).