2-[[4-(dimethylamino)phenyl]methyl]hexanal

C15H23NO — CID 11557702

IUPAC2-[[4-(dimethylamino)phenyl]methyl]hexanal
SMILESCCCCC(C=O)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C15H23NO/c1-4-5-6-14(12-17)11-13-7-9-15(10-8-13)16(2)3/h7-10,12,14H,4-6,11H2,1-3H3
InChIKeyNTYZKEPUOMTNDG-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.30
Rot. Bonds7

About 2-[[4-(dimethylamino)phenyl]methyl]hexanal

2-[[4-(dimethylamino)phenyl]methyl]hexanal (PubChem CID 11557702) has the molecular formula C15H23NO and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]hexanal.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]hexanal
PubChem CID11557702
Molecular FormulaC15H23NO
Molecular Weight233.36 g/mol
Exact Mass233.18
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]hexanal
SMILESCCCCC(C=O)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C15H23NO/c1-4-5-6-14(12-17)11-13-7-9-15(10-8-13)16(2)3/h7-10,12,14H,4-6,11H2,1-3H3
InChIKeyNTYZKEPUOMTNDG-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]hexanal?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]hexanal (CID 11557702) is 2-[[4-(dimethylamino)phenyl]methyl]hexanal.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]hexanal?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]hexanal is CCCCC(C=O)Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]hexanal?
The InChIKey is NTYZKEPUOMTNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-4-5-6-14(12-17)11-13-7-9-15(10-8-13)16(2)3/h7-10,12,14H,4-6,11H2,1-3H3.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]hexanal?
2-[[4-(dimethylamino)phenyl]methyl]hexanal has a molecular weight of 233.36 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]hexanal is sourced from PubChem (CID 11557702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).