(1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine

C21H27NO — CID 10686334

IUPAC(1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine
SMILESCC(C)C[C@@H]([C@H]1CO1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO/c1-17(2)13-20(21-16-23-21)22(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyOHLFQONXMDLQNM-LEWJYISDSA-N
MW309.45 g/mol
LogP4.50
Rot. Bonds8

About (1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine

(1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine (PubChem CID 10686334) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine
PubChem CID10686334
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine
SMILESCC(C)C[C@@H]([C@H]1CO1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO/c1-17(2)13-20(21-16-23-21)22(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyOHLFQONXMDLQNM-LEWJYISDSA-N
XLogP4.50
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine?
The IUPAC name of (1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine (CID 10686334) is (1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine.
What is the SMILES notation for (1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine?
The canonical SMILES for (1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine is CC(C)C[C@@H]([C@H]1CO1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine?
The InChIKey is OHLFQONXMDLQNM-LEWJYISDSA-N. The full InChI is InChI=1S/C21H27NO/c1-17(2)13-20(21-16-23-21)22(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine?
(1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine has a molecular weight of 309.45 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-3-methyl-1-[(2S)-oxiran-2-yl]butan-1-amine is sourced from PubChem (CID 10686334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).