2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde

C16H18N2O4 — CID 87454191

IUPAC2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde
SMILESNCC(N)Oc1ccccc1C=O.O=Cc1ccccc1O
InChIInChI=1S/C9H12N2O2.C7H6O2/c10-5-9(11)13-8-4-2-1-3-7(8)6-12;8-5-6-3-1-2-4-7(6)9/h1-4,6,9H,5,10-11H2;1-5,9H
InChIKeyLAHNNXKQPWHSHN-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.33
Rot. Bonds5

About 2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde

2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde (PubChem CID 87454191) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde
PubChem CID87454191
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde
SMILESNCC(N)Oc1ccccc1C=O.O=Cc1ccccc1O
InChIInChI=1S/C9H12N2O2.C7H6O2/c10-5-9(11)13-8-4-2-1-3-7(8)6-12;8-5-6-3-1-2-4-7(6)9/h1-4,6,9H,5,10-11H2;1-5,9H
InChIKeyLAHNNXKQPWHSHN-UHFFFAOYSA-N
XLogP1.33
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

copper;ethane-1,2-diamine;2-hydroxybenzaldehyde
CID 175387187
CID 158421076
CID 158421076
2-hydroxybenzaldehyde;methanamine
CID 174602056
2-hydroxybenzaldehyde;nickel(2+)
CID 18320961
2-(3-amino-2-hydroxypropoxy)benzaldehyde
CID 88848281
ethene;2-hydroxybenzaldehyde
CID 23043417
sodium;hydride;2-hydroxybenzaldehyde
CID 173406661
benzene-1,2-diamine;bis(2-hydroxybenzaldehyde)
CID 87647711
benzene-1,2-diamine;2-hydroxybenzaldehyde
CID 22463498
2-hydroxybenzaldehyde;2-methoxyaniline
CID 174410348
2-hydroxybenzaldehyde;2-methylpentane-1,5-diamine
CID 158083087
2-(2-formylphenoxy)butanamide
CID 62900622

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde?
The IUPAC name of 2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde (CID 87454191) is 2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde.
What is the SMILES notation for 2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde?
The canonical SMILES for 2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde is NCC(N)Oc1ccccc1C=O.O=Cc1ccccc1O.
What is the InChIKey of 2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde?
The InChIKey is LAHNNXKQPWHSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.C7H6O2/c10-5-9(11)13-8-4-2-1-3-7(8)6-12;8-5-6-3-1-2-4-7(6)9/h1-4,6,9H,5,10-11H2;1-5,9H.
What are the key properties of 2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde?
2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde has a molecular weight of 302.33 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaminoethoxy)benzaldehyde;2-hydroxybenzaldehyde is sourced from PubChem (CID 87454191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).