4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde

C12H17NO3 — CID 88612752

IUPAC4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde
SMILESCCc1c(N)ccc(C=O)c1CCC(O)O
InChIInChI=1S/C12H17NO3/c1-2-9-10(4-6-12(15)16)8(7-14)3-5-11(9)13/h3,5,7,12,15-16H,2,4,6,13H2,1H3
InChIKeyDKWGWABFEVHQQA-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.89
Rot. Bonds5

About 4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde

4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde (PubChem CID 88612752) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde.

Molecular Properties

Compound Name4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde
PubChem CID88612752
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde
SMILESCCc1c(N)ccc(C=O)c1CCC(O)O
InChIInChI=1S/C12H17NO3/c1-2-9-10(4-6-12(15)16)8(7-14)3-5-11(9)13/h3,5,7,12,15-16H,2,4,6,13H2,1H3
InChIKeyDKWGWABFEVHQQA-UHFFFAOYSA-N
XLogP0.89
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde?
The IUPAC name of 4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde (CID 88612752) is 4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde.
What is the SMILES notation for 4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde?
The canonical SMILES for 4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde is CCc1c(N)ccc(C=O)c1CCC(O)O.
What is the InChIKey of 4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde?
The InChIKey is DKWGWABFEVHQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-9-10(4-6-12(15)16)8(7-14)3-5-11(9)13/h3,5,7,12,15-16H,2,4,6,13H2,1H3.
What are the key properties of 4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde?
4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde has a molecular weight of 223.27 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde is sourced from PubChem (CID 88612752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).