2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal

C16H23NO3 — CID 126636681

IUPAC2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal
SMILESNC(C=O)Cc1ccc(CCCCC2OCCO2)cc1
InChIInChI=1S/C16H23NO3/c17-15(12-18)11-14-7-5-13(6-8-14)3-1-2-4-16-19-9-10-20-16/h5-8,12,15-16H,1-4,9-11,17H2
InChIKeyJJAYFUYNQUASAO-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.84
Rot. Bonds8

About 2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal

2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal (PubChem CID 126636681) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal.

Molecular Properties

Compound Name2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal
PubChem CID126636681
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal
SMILESNC(C=O)Cc1ccc(CCCCC2OCCO2)cc1
InChIInChI=1S/C16H23NO3/c17-15(12-18)11-14-7-5-13(6-8-14)3-1-2-4-16-19-9-10-20-16/h5-8,12,15-16H,1-4,9-11,17H2
InChIKeyJJAYFUYNQUASAO-UHFFFAOYSA-N
XLogP1.84
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.84
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 2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal?
The IUPAC name of 2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal (CID 126636681) is 2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal.
What is the SMILES notation for 2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal?
The canonical SMILES for 2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal is NC(C=O)Cc1ccc(CCCCC2OCCO2)cc1.
What is the InChIKey of 2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal?
The InChIKey is JJAYFUYNQUASAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c17-15(12-18)11-14-7-5-13(6-8-14)3-1-2-4-16-19-9-10-20-16/h5-8,12,15-16H,1-4,9-11,17H2.
What are the key properties of 2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal?
2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal has a molecular weight of 277.36 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-(1,3-dioxolan-2-yl)butyl]phenyl]propanal is sourced from PubChem (CID 126636681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).