N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine

C21H29NO2 — CID 66587526

IUPACN,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine
SMILESCOC(OC)C(C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H29NO2/c1-17(2)20(21(23-3)24-4)22(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,20-21H,15-16H2,1-4H3
InChIKeyVMPZQAGPEDLLMH-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.33
Rot. Bonds9

About N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine

N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine (PubChem CID 66587526) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine
PubChem CID66587526
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine
SMILESCOC(OC)C(C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H29NO2/c1-17(2)20(21(23-3)24-4)22(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,20-21H,15-16H2,1-4H3
InChIKeyVMPZQAGPEDLLMH-UHFFFAOYSA-N
XLogP4.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine?
The IUPAC name of N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine (CID 66587526) is N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine.
What is the SMILES notation for N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine?
The canonical SMILES for N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine is COC(OC)C(C(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine?
The InChIKey is VMPZQAGPEDLLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-17(2)20(21(23-3)24-4)22(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,20-21H,15-16H2,1-4H3.
What are the key properties of N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine?
N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine has a molecular weight of 327.47 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1,1-dimethoxy-3-methylbutan-2-amine is sourced from PubChem (CID 66587526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).