4-(1,1-diaminopropyl)benzaldehyde

C10H14N2O — CID 163938145

IUPAC4-(1,1-diaminopropyl)benzaldehyde
SMILESCCC(N)(N)c1ccc(C=O)cc1
InChIInChI=1S/C10H14N2O/c1-2-10(11,12)9-5-3-8(7-13)4-6-9/h3-7H,2,11-12H2,1H3
InChIKeyROPPJQXTZVLOJX-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.98
Rot. Bonds3

About 4-(1,1-diaminopropyl)benzaldehyde

4-(1,1-diaminopropyl)benzaldehyde (PubChem CID 163938145) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-(1,1-diaminopropyl)benzaldehyde.

Molecular Properties

Compound Name4-(1,1-diaminopropyl)benzaldehyde
PubChem CID163938145
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name4-(1,1-diaminopropyl)benzaldehyde
SMILESCCC(N)(N)c1ccc(C=O)cc1
InChIInChI=1S/C10H14N2O/c1-2-10(11,12)9-5-3-8(7-13)4-6-9/h3-7H,2,11-12H2,1H3
InChIKeyROPPJQXTZVLOJX-UHFFFAOYSA-N
XLogP0.98
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[amino(difluoro)methyl]benzaldehyde
CID 90101220
4-(1-fluoro-2-methylpropan-2-yl)benzaldehyde
CID 105438723
4-(2-aminopent-4-en-2-yl)benzaldehyde
CID 145484483
2-ethyl-2-(4-formylphenyl)pentanamide
CID 174749604
4-(5-hydroxynonan-5-yl)benzaldehyde
CID 100961929
4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde
CID 171270418
4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde
CID 117118459
4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde
CID 131123262
4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride
CID 171260844
4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride
CID 171260840
4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride
CID 171264747
ethanol;4-hydroxybenzaldehyde
CID 172788634

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-diaminopropyl)benzaldehyde?
The IUPAC name of 4-(1,1-diaminopropyl)benzaldehyde (CID 163938145) is 4-(1,1-diaminopropyl)benzaldehyde.
What is the SMILES notation for 4-(1,1-diaminopropyl)benzaldehyde?
The canonical SMILES for 4-(1,1-diaminopropyl)benzaldehyde is CCC(N)(N)c1ccc(C=O)cc1.
What is the InChIKey of 4-(1,1-diaminopropyl)benzaldehyde?
The InChIKey is ROPPJQXTZVLOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-2-10(11,12)9-5-3-8(7-13)4-6-9/h3-7H,2,11-12H2,1H3.
What are the key properties of 4-(1,1-diaminopropyl)benzaldehyde?
4-(1,1-diaminopropyl)benzaldehyde has a molecular weight of 178.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-diaminopropyl)benzaldehyde is sourced from PubChem (CID 163938145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).