3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one

C14H17NO2 — CID 104788417

IUPAC3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one
SMILESCc1cccc(OCCNC2=CC(=O)CC2)c1
InChIInChI=1S/C14H17NO2/c1-11-3-2-4-14(9-11)17-8-7-15-12-5-6-13(16)10-12/h2-4,9-10,15H,5-8H2,1H3
InChIKeyBJFSKVDGVNRBSL-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.21
Rot. Bonds5

About 3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one

3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one (PubChem CID 104788417) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one
PubChem CID104788417
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one
SMILESCc1cccc(OCCNC2=CC(=O)CC2)c1
InChIInChI=1S/C14H17NO2/c1-11-3-2-4-14(9-11)17-8-7-15-12-5-6-13(16)10-12/h2-4,9-10,15H,5-8H2,1H3
InChIKeyBJFSKVDGVNRBSL-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.21
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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Related Compounds

N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
2-methyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 60679514
2-methyl-4-N-[2-(3-methylphenoxy)ethyl]benzene-1,4-diamine
CID 55012527
2,3-dimethyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 54797849
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
N-[2-(3-methylphenoxy)ethyl]cyclopentanamine
CID 54798962
2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121
(2R)-N-[2-(3-methylphenoxy)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 95159054
2-N-[2-(3-methylphenoxy)ethyl]pyridine-2,5-diamine
CID 55012620
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-N-methyl-6-N-[2-(3-methylphenoxy)ethyl]pyridine-2,6-diamine
CID 80815231
5-fluoro-N-[2-(3-methylphenoxy)ethyl]pyrimidin-2-amine
CID 113286019

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one?
The IUPAC name of 3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one (CID 104788417) is 3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one?
The canonical SMILES for 3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one is Cc1cccc(OCCNC2=CC(=O)CC2)c1.
What is the InChIKey of 3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one?
The InChIKey is BJFSKVDGVNRBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11-3-2-4-14(9-11)17-8-7-15-12-5-6-13(16)10-12/h2-4,9-10,15H,5-8H2,1H3.
What are the key properties of 3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one?
3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenoxy)ethylamino]cyclopent-2-en-1-one is sourced from PubChem (CID 104788417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).