4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal

C14H19NO3 — CID 166125541

IUPAC4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal
SMILESCOc1cc2c(c(OCCCC=O)c1)CC(N)C2
InChIInChI=1S/C14H19NO3/c1-17-12-7-10-6-11(15)8-13(10)14(9-12)18-5-3-2-4-16/h4,7,9,11H,2-3,5-6,8,15H2,1H3
InChIKeyQZMSFZZFCVJTIN-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.48
Rot. Bonds6

About 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal

4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal (PubChem CID 166125541) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal.

Molecular Properties

Compound Name4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal
PubChem CID166125541
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal
SMILESCOc1cc2c(c(OCCCC=O)c1)CC(N)C2
InChIInChI=1S/C14H19NO3/c1-17-12-7-10-6-11(15)8-13(10)14(9-12)18-5-3-2-4-16/h4,7,9,11H,2-3,5-6,8,15H2,1H3
InChIKeyQZMSFZZFCVJTIN-UHFFFAOYSA-N
XLogP1.48
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal?
The IUPAC name of 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal (CID 166125541) is 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal.
What is the SMILES notation for 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal?
The canonical SMILES for 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal is COc1cc2c(c(OCCCC=O)c1)CC(N)C2.
What is the InChIKey of 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal?
The InChIKey is QZMSFZZFCVJTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-12-7-10-6-11(15)8-13(10)14(9-12)18-5-3-2-4-16/h4,7,9,11H,2-3,5-6,8,15H2,1H3.
What are the key properties of 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal?
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal has a molecular weight of 249.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal is sourced from PubChem (CID 166125541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).