butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate

C16H26N2O2 — CID 83214494

IUPACbutyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
SMILESCCCCOC(=O)Cn1cc2c(c1)C(NCC)CCC2
InChIInChI=1S/C16H26N2O2/c1-3-5-9-20-16(19)12-18-10-13-7-6-8-15(17-4-2)14(13)11-18/h10-11,15,17H,3-9,12H2,1-2H3
InChIKeyUILVOZGWSGRPMH-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.82
Rot. Bonds7

About butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate

butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate (PubChem CID 83214494) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
PubChem CID83214494
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Namebutyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
SMILESCCCCOC(=O)Cn1cc2c(c1)C(NCC)CCC2
InChIInChI=1S/C16H26N2O2/c1-3-5-9-20-16(19)12-18-10-13-7-6-8-15(17-4-2)14(13)11-18/h10-11,15,17H,3-9,12H2,1-2H3
InChIKeyUILVOZGWSGRPMH-UHFFFAOYSA-N
XLogP2.82
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
CID 83214267
methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
CID 83217246
2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(3-methoxypropyl)acetamide
CID 83212167
methyl 2-[4-(propylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]acetate
CID 83213418
N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83211549
N-(2-methoxyethyl)-2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide
CID 83203970
2-[2-[4-(ethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]ethoxy]ethanol
CID 83212664
butyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetate
CID 60680631
N-butan-2-yl-2-[4-(ethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]acetamide
CID 83209842
N-(cyclopropylmethyl)-2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide
CID 83203803
N-ethyl-2-(2-propoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 106455369
N-ethyl-2-[2-(trifluoromethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83216620

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate (CID 83214494) is butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate is CCCCOC(=O)Cn1cc2c(c1)C(NCC)CCC2.
What is the InChIKey of butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate?
The InChIKey is UILVOZGWSGRPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-5-9-20-16(19)12-18-10-13-7-6-8-15(17-4-2)14(13)11-18/h10-11,15,17H,3-9,12H2,1-2H3.
What are the key properties of butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate?
butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate has a molecular weight of 278.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 83214494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).