2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal

C24H38N2O2 — CID 174199805

IUPAC2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal
SMILESC=CCCC(C=O)N(C)Cc1cc(OCCCCCCN(C)C)ccc1C=C
InChIInChI=1S/C24H38N2O2/c1-6-8-13-23(20-27)26(5)19-22-18-24(15-14-21(22)7-2)28-17-12-10-9-11-16-25(3)4/h6-7,14-15,18,20,23H,1-2,8-13,16-17,19H2,3-5H3
InChIKeyHTWOKCDWBKLQGO-UHFFFAOYSA-N
MW386.58 g/mol
LogP4.80
Rot. Bonds16

About 2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal

2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal (PubChem CID 174199805) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal.

Molecular Properties

Compound Name2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal
PubChem CID174199805
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal
SMILESC=CCCC(C=O)N(C)Cc1cc(OCCCCCCN(C)C)ccc1C=C
InChIInChI=1S/C24H38N2O2/c1-6-8-13-23(20-27)26(5)19-22-18-24(15-14-21(22)7-2)28-17-12-10-9-11-16-25(3)4/h6-7,14-15,18,20,23H,1-2,8-13,16-17,19H2,3-5H3
InChIKeyHTWOKCDWBKLQGO-UHFFFAOYSA-N
XLogP4.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
2-hydroxy-5-undec-10-enoxybenzaldehyde
CID 21260819
2-[5-(dimethylamino)pentoxy]benzaldehyde
CID 21404637
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
2-ethenyl-1,4-di(tetradecoxy)benzene
CID 102407771
2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
CID 174198783
2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
CID 22684190
N,N-dimethyl-4-naphthalen-2-yloxybutan-1-amine
CID 59083731
N,N-dimethyl-8-(4-phenylphenoxy)octan-1-amine
CID 21281384
4-(3-methylbutoxy)-2-prop-2-enylphenol
CID 24770421
2-[(2-ethenyl-5-methoxyphenyl)methyl-methylamino]ethanol
CID 15154905
4-hexoxy-2-prop-2-enylphenol;methane
CID 70388285

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal?
The IUPAC name of 2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal (CID 174199805) is 2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal.
What is the SMILES notation for 2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal?
The canonical SMILES for 2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal is C=CCCC(C=O)N(C)Cc1cc(OCCCCCCN(C)C)ccc1C=C.
What is the InChIKey of 2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal?
The InChIKey is HTWOKCDWBKLQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-6-8-13-23(20-27)26(5)19-22-18-24(15-14-21(22)7-2)28-17-12-10-9-11-16-25(3)4/h6-7,14-15,18,20,23H,1-2,8-13,16-17,19H2,3-5H3.
What are the key properties of 2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal?
2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal has a molecular weight of 386.58 g/mol, XLogP of 4.80, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-(dimethylamino)hexoxy]-2-ethenylphenyl]methyl-methylamino]hex-5-enal is sourced from PubChem (CID 174199805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).