methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate

C15H21NO2 — CID 115233351

IUPACmethyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate
SMILESCOC(=O)CCCN(C)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H21NO2/c1-16(10-4-7-15(17)18-2)14-9-8-12-5-3-6-13(12)11-14/h8-9,11H,3-7,10H2,1-2H3
InChIKeyWMBIYOFMWLILNB-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.56
Rot. Bonds5

About methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate

methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate (PubChem CID 115233351) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate
PubChem CID115233351
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate
SMILESCOC(=O)CCCN(C)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H21NO2/c1-16(10-4-7-15(17)18-2)14-9-8-12-5-3-6-13(12)11-14/h8-9,11H,3-7,10H2,1-2H3
InChIKeyWMBIYOFMWLILNB-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol
CID 115224698
N-(3-chloropropyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115215476
methyl 3-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]propanoate
CID 115232296
N-(methoxymethyl)-N-methyl-2,3-dihydro-1H-inden-5-amine
CID 115258329
N-(methoxymethyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115258314
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679
methyl 4-[N-methyl-4-(trifluoromethyl)anilino]butanoate
CID 62650602
1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
CID 94274501
3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propanenitrile
CID 115230731
N-ethyl-N'-methyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)ethane-1,2-diamine
CID 115205672
methyl 3-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]propanoate
CID 115232486
methyl 4-[methyl-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]butanoate
CID 124564597

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate?
The IUPAC name of methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate (CID 115233351) is methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate.
What is the SMILES notation for methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate?
The canonical SMILES for methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate is COC(=O)CCCN(C)c1ccc2c(c1)CCC2.
What is the InChIKey of methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate?
The InChIKey is WMBIYOFMWLILNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-16(10-4-7-15(17)18-2)14-9-8-12-5-3-6-13(12)11-14/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate?
methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate has a molecular weight of 247.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate is sourced from PubChem (CID 115233351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).