3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine

C19H33NO — CID 143277794

IUPAC3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine
SMILESCCCC(CC)CCc1cccc(C=O)c1.CNC(C)C
InChIInChI=1S/C15H22O.C4H11N/c1-3-6-13(4-2)9-10-14-7-5-8-15(11-14)12-16;1-4(2)5-3/h5,7-8,11-13H,3-4,6,9-10H2,1-2H3;4-5H,1-3H3
InChIKeyPVBOPWQHYXGNND-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.87
Rot. Bonds8

About 3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine

3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine (PubChem CID 143277794) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine.

Molecular Properties

Compound Name3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine
PubChem CID143277794
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine
SMILESCCCC(CC)CCc1cccc(C=O)c1.CNC(C)C
InChIInChI=1S/C15H22O.C4H11N/c1-3-6-13(4-2)9-10-14-7-5-8-15(11-14)12-16;1-4(2)5-3/h5,7-8,11-13H,3-4,6,9-10H2,1-2H3;4-5H,1-3H3
InChIKeyPVBOPWQHYXGNND-UHFFFAOYSA-N
XLogP4.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine?
The IUPAC name of 3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine (CID 143277794) is 3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine.
What is the SMILES notation for 3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine?
The canonical SMILES for 3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine is CCCC(CC)CCc1cccc(C=O)c1.CNC(C)C.
What is the InChIKey of 3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine?
The InChIKey is PVBOPWQHYXGNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O.C4H11N/c1-3-6-13(4-2)9-10-14-7-5-8-15(11-14)12-16;1-4(2)5-3/h5,7-8,11-13H,3-4,6,9-10H2,1-2H3;4-5H,1-3H3.
What are the key properties of 3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine?
3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine has a molecular weight of 291.48 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine is sourced from PubChem (CID 143277794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).