3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal

C14H21NO4 — CID 3063469

IUPAC3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal
SMILESCCC(CC)(COc1ccc(N)cc1)C(O)(O)C=O
InChIInChI=1S/C14H21NO4/c1-3-13(4-2,14(17,18)9-16)10-19-12-7-5-11(15)6-8-12/h5-9,17-18H,3-4,10,15H2,1-2H3
InChIKeyLWDBPNKSEBPGMU-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.33
Rot. Bonds7

About 3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal

3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal (PubChem CID 3063469) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal.

Molecular Properties

Compound Name3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal
PubChem CID3063469
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal
SMILESCCC(CC)(COc1ccc(N)cc1)C(O)(O)C=O
InChIInChI=1S/C14H21NO4/c1-3-13(4-2,14(17,18)9-16)10-19-12-7-5-11(15)6-8-12/h5-9,17-18H,3-4,10,15H2,1-2H3
InChIKeyLWDBPNKSEBPGMU-UHFFFAOYSA-N
XLogP1.33
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal?
The IUPAC name of 3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal (CID 3063469) is 3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal.
What is the SMILES notation for 3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal?
The canonical SMILES for 3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal is CCC(CC)(COc1ccc(N)cc1)C(O)(O)C=O.
What is the InChIKey of 3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal?
The InChIKey is LWDBPNKSEBPGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-13(4-2,14(17,18)9-16)10-19-12-7-5-11(15)6-8-12/h5-9,17-18H,3-4,10,15H2,1-2H3.
What are the key properties of 3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal?
3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal has a molecular weight of 267.32 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenoxy)methyl]-3-ethyl-2,2-dihydroxypentanal is sourced from PubChem (CID 3063469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).