N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine

C28H50N2 — CID 11004231

IUPACN-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine
SMILESCCCCCCCCCCCCN1CCC(C(C)(C)CNCc2ccccc2)CC1
InChIInChI=1S/C28H50N2/c1-4-5-6-7-8-9-10-11-12-16-21-30-22-19-27(20-23-30)28(2,3)25-29-24-26-17-14-13-15-18-26/h13-15,17-18,27,29H,4-12,16,19-25H2,1-3H3
InChIKeyNHTZQMNFHUHQDW-UHFFFAOYSA-N
MW414.72 g/mol
LogP7.44
Rot. Bonds16

About N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine

N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine (PubChem CID 11004231) has the molecular formula C28H50N2 and a molecular weight of 414.72 g/mol. Its IUPAC name is N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine
PubChem CID11004231
Molecular FormulaC28H50N2
Molecular Weight414.72 g/mol
Exact Mass414.40
IUPAC NameN-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine
SMILESCCCCCCCCCCCCN1CCC(C(C)(C)CNCc2ccccc2)CC1
InChIInChI=1S/C28H50N2/c1-4-5-6-7-8-9-10-11-12-16-21-30-22-19-27(20-23-30)28(2,3)25-29-24-26-17-14-13-15-18-26/h13-15,17-18,27,29H,4-12,16,19-25H2,1-3H3
InChIKeyNHTZQMNFHUHQDW-UHFFFAOYSA-N
XLogP7.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine?
The IUPAC name of N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine (CID 11004231) is N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine.
What is the SMILES notation for N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine?
The canonical SMILES for N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine is CCCCCCCCCCCCN1CCC(C(C)(C)CNCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine?
The InChIKey is NHTZQMNFHUHQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2/c1-4-5-6-7-8-9-10-11-12-16-21-30-22-19-27(20-23-30)28(2,3)25-29-24-26-17-14-13-15-18-26/h13-15,17-18,27,29H,4-12,16,19-25H2,1-3H3.
What are the key properties of N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine?
N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine has a molecular weight of 414.72 g/mol, XLogP of 7.44, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-dodecylpiperidin-4-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 11004231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).