1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde

C28H46N6O — CID 159113137

IUPAC1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde
SMILESCN(C)C1CCN(c2ccc(C=O)cc2)CC1.CN(C)C1CCN(c2ccc(CN)cc2)CC1.N
InChIInChI=1S/C14H23N3.C14H20N2O.H3N/c1-16(2)13-7-9-17(10-8-13)14-5-3-12(11-15)4-6-14;1-15(2)13-7-9-16(10-8-13)14-5-3-12(11-17)4-6-14;/h3-6,13H,7-11,15H2,1-2H3;3-6,11,13H,7-10H2,1-2H3;1H3
InChIKeyHIZMYVBEUMSWHE-UHFFFAOYSA-N
MW482.72 g/mol
LogP3.87
Rot. Bonds6

About 1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde

1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde (PubChem CID 159113137) has the molecular formula C28H46N6O and a molecular weight of 482.72 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde
PubChem CID159113137
Molecular FormulaC28H46N6O
Molecular Weight482.72 g/mol
Exact Mass482.37
IUPAC Name1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde
SMILESCN(C)C1CCN(c2ccc(C=O)cc2)CC1.CN(C)C1CCN(c2ccc(CN)cc2)CC1.N
InChIInChI=1S/C14H23N3.C14H20N2O.H3N/c1-16(2)13-7-9-17(10-8-13)14-5-3-12(11-15)4-6-14;1-15(2)13-7-9-16(10-8-13)14-5-3-12(11-17)4-6-14;/h3-6,13H,7-11,15H2,1-2H3;3-6,11,13H,7-10H2,1-2H3;1H3
InChIKeyHIZMYVBEUMSWHE-UHFFFAOYSA-N
XLogP3.87
TPSA91.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.72
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde (CID 159113137) is 1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde is CN(C)C1CCN(c2ccc(C=O)cc2)CC1.CN(C)C1CCN(c2ccc(CN)cc2)CC1.N.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde?
The InChIKey is HIZMYVBEUMSWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3.C14H20N2O.H3N/c1-16(2)13-7-9-17(10-8-13)14-5-3-12(11-15)4-6-14;1-15(2)13-7-9-16(10-8-13)14-5-3-12(11-17)4-6-14;/h3-6,13H,7-11,15H2,1-2H3;3-6,11,13H,7-10H2,1-2H3;1H3.
What are the key properties of 1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde?
1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde has a molecular weight of 482.72 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde is sourced from PubChem (CID 159113137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).