3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal

C10H21NO2 — CID 163381035

IUPAC3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal
SMILESCC(C)C(CC=O)CN(C)CCO
InChIInChI=1S/C10H21NO2/c1-9(2)10(4-6-12)8-11(3)5-7-13/h6,9-10,13H,4-5,7-8H2,1-3H3
InChIKeyBZTQQSPVRCWGNU-UHFFFAOYSA-N
MW187.28 g/mol
LogP0.77
Rot. Bonds7

About 3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal

3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal (PubChem CID 163381035) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal
PubChem CID163381035
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal
SMILESCC(C)C(CC=O)CN(C)CCO
InChIInChI=1S/C10H21NO2/c1-9(2)10(4-6-12)8-11(3)5-7-13/h6,9-10,13H,4-5,7-8H2,1-3H3
InChIKeyBZTQQSPVRCWGNU-UHFFFAOYSA-N
XLogP0.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)-4-methylpentanal
CID 139716772
3-methyl-2-[[methyl(3-methylbutyl)amino]methyl]butan-1-ol
CID 115252113
ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal
CID 177353129
3-ethyl-4-methylpentanal
CID 57153829
2-(dimethylamino)-3-methyl-5-oxopentanoic acid
CID 175114199
3-[methyl(2-methylpropyl)amino]propanal
CID 63039776
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol
CID 169191994
2-[2-anilinopropyl(methyl)amino]ethanol
CID 10954782
2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate
CID 175588943
(3S)-4-(dimethylamino)-3-methylbutanal
CID 174590947
2-[2-hydroxyethyl(methyl)amino]ethanol;propane
CID 142839761
2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid
CID 82041809

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal?
The IUPAC name of 3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal (CID 163381035) is 3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal.
What is the SMILES notation for 3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal?
The canonical SMILES for 3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal is CC(C)C(CC=O)CN(C)CCO.
What is the InChIKey of 3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal?
The InChIKey is BZTQQSPVRCWGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-9(2)10(4-6-12)8-11(3)5-7-13/h6,9-10,13H,4-5,7-8H2,1-3H3.
What are the key properties of 3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal?
3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal has a molecular weight of 187.28 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal is sourced from PubChem (CID 163381035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).