2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde

C13H17NO2 — CID 79125434

IUPAC2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde
SMILESNCC1(C(O)C=O)CCCc2ccccc21
InChIInChI=1S/C13H17NO2/c14-9-13(12(16)8-15)7-3-5-10-4-1-2-6-11(10)13/h1-2,4,6,8,12,16H,3,5,7,9,14H2
InChIKeyVKIBUDSDPOKXLL-UHFFFAOYSA-N
MW219.28 g/mol
LogP0.78
Rot. Bonds3

About 2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde

2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde (PubChem CID 79125434) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde.

Molecular Properties

Compound Name2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde
PubChem CID79125434
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde
SMILESNCC1(C(O)C=O)CCCc2ccccc21
InChIInChI=1S/C13H17NO2/c14-9-13(12(16)8-15)7-3-5-10-4-1-2-6-11(10)13/h1-2,4,6,8,12,16H,3,5,7,9,14H2
InChIKeyVKIBUDSDPOKXLL-UHFFFAOYSA-N
XLogP0.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde?
The IUPAC name of 2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde (CID 79125434) is 2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde.
What is the SMILES notation for 2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde?
The canonical SMILES for 2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde is NCC1(C(O)C=O)CCCc2ccccc21.
What is the InChIKey of 2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde?
The InChIKey is VKIBUDSDPOKXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c14-9-13(12(16)8-15)7-3-5-10-4-1-2-6-11(10)13/h1-2,4,6,8,12,16H,3,5,7,9,14H2.
What are the key properties of 2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde?
2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde has a molecular weight of 219.28 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde is sourced from PubChem (CID 79125434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).