3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal

C13H27NO2 — CID 144617029

IUPAC3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal
SMILESCC(C)(C)CCN(CCC=O)CCCCO
InChIInChI=1S/C13H27NO2/c1-13(2,3)7-10-14(9-6-12-16)8-4-5-11-15/h12,15H,4-11H2,1-3H3
InChIKeyQIKNNGYWXUPEPW-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.09
Rot. Bonds9

About 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal

3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal (PubChem CID 144617029) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal.

Molecular Properties

Compound Name3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal
PubChem CID144617029
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal
SMILESCC(C)(C)CCN(CCC=O)CCCCO
InChIInChI=1S/C13H27NO2/c1-13(2,3)7-10-14(9-6-12-16)8-4-5-11-15/h12,15H,4-11H2,1-3H3
InChIKeyQIKNNGYWXUPEPW-UHFFFAOYSA-N
XLogP2.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-[4-hydroxybutyl(10-oxodecyl)amino]decanal
CID 170733192
9-[heptyl(4-hydroxybutyl)amino]nonanal
CID 170023056
3-[bis(3-oxopropyl)amino]propanal
CID 89031167
4,4-dimethylpentan-1-ol;tungsten
CID 140674577
4-[4-hydroxybutyl(propyl)amino]butan-1-ol
CID 22184075
25-hydroxypentacosanal
CID 90897330
34-hydroxytetratriacontanal
CID 123873694
17-hydroxyheptadecanal
CID 134210784
8-[2-hydroxyethyl(6-hydroxyheptyl)amino]octanal
CID 170759309
8-[butyl(8-hydroxyoctyl)amino]octan-1-ol
CID 139645633
11-[dodecyl(11-hydroxyundecyl)amino]undecan-1-ol
CID 102118011
6-[hexadecyl(6-hydroxyhexyl)amino]hexan-1-ol
CID 154641692

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal?
The IUPAC name of 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal (CID 144617029) is 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal.
What is the SMILES notation for 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal?
The canonical SMILES for 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal is CC(C)(C)CCN(CCC=O)CCCCO.
What is the InChIKey of 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal?
The InChIKey is QIKNNGYWXUPEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-13(2,3)7-10-14(9-6-12-16)8-4-5-11-15/h12,15H,4-11H2,1-3H3.
What are the key properties of 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal?
3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal has a molecular weight of 229.36 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal is sourced from PubChem (CID 144617029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).