3-[hydroxymethyl(3-oxopropyl)amino]propanal

C7H13NO3 — CID 58322009

IUPAC3-[hydroxymethyl(3-oxopropyl)amino]propanal
SMILESO=CCCN(CO)CCC=O
InChIInChI=1S/C7H13NO3/c9-5-1-3-8(7-11)4-2-6-10/h5-6,11H,1-4,7H2
InChIKeyMIKMPKBZZIQIBY-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.58
Rot. Bonds7

About 3-[hydroxymethyl(3-oxopropyl)amino]propanal

3-[hydroxymethyl(3-oxopropyl)amino]propanal (PubChem CID 58322009) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 3-[hydroxymethyl(3-oxopropyl)amino]propanal.

Molecular Properties

Compound Name3-[hydroxymethyl(3-oxopropyl)amino]propanal
PubChem CID58322009
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name3-[hydroxymethyl(3-oxopropyl)amino]propanal
SMILESO=CCCN(CO)CCC=O
InChIInChI=1S/C7H13NO3/c9-5-1-3-8(7-11)4-2-6-10/h5-6,11H,1-4,7H2
InChIKeyMIKMPKBZZIQIBY-UHFFFAOYSA-N
XLogP-0.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(Diethylamino)propanal
CID 429319
3-[Ethyl(methyl)amino]propanal
CID 54200852
3-(Diethylamino)-3-hydroxypropanal
CID 57028592
3-[Methyl(propyl)amino]propanal
CID 63039583
3-[2-Hydroxypropyl(methyl)amino]propanal
CID 63039812
3-[2-Hydroxyethyl(propyl)amino]propanal
CID 63040169
3-[Ethyl(2-hydroxyethyl)amino]propanal
CID 63040729
3-[2-Hydroxyethyl(methyl)amino]propanal
CID 63040730
3-[Bis(2-hydroxyethyl)amino]propanal
CID 63040917
3-[Ethyl(3-oxopropyl)amino]propanal
CID 88552208
3-[Bis(3-oxopropyl)amino]propanal
CID 89031167
2-Hydroxyethyl-dimethyl-(3-oxopropyl)azanium bromide
CID 117910933

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxymethyl(3-oxopropyl)amino]propanal?
The IUPAC name of 3-[hydroxymethyl(3-oxopropyl)amino]propanal (CID 58322009) is 3-[hydroxymethyl(3-oxopropyl)amino]propanal.
What is the SMILES notation for 3-[hydroxymethyl(3-oxopropyl)amino]propanal?
The canonical SMILES for 3-[hydroxymethyl(3-oxopropyl)amino]propanal is O=CCCN(CO)CCC=O.
What is the InChIKey of 3-[hydroxymethyl(3-oxopropyl)amino]propanal?
The InChIKey is MIKMPKBZZIQIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c9-5-1-3-8(7-11)4-2-6-10/h5-6,11H,1-4,7H2.
What are the key properties of 3-[hydroxymethyl(3-oxopropyl)amino]propanal?
3-[hydroxymethyl(3-oxopropyl)amino]propanal has a molecular weight of 159.19 g/mol, XLogP of -0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxymethyl(3-oxopropyl)amino]propanal is sourced from PubChem (CID 58322009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).