(1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine

C28H34N2 — CID 10810913

IUPAC(1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H]([C@@H]1CN1Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H34N2/c1-23(2)18-27(28-22-30(28)21-26-16-10-5-11-17-26)29(19-24-12-6-3-7-13-24)20-25-14-8-4-9-15-25/h3-17,23,27-28H,18-22H2,1-2H3/t27-,28-,30?/m0/s1
InChIKeyGBUMFLMBRXKCCD-SRBHEWTHSA-N
MW398.59 g/mol
LogP5.99
Rot. Bonds10

About (1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine

(1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine (PubChem CID 10810913) has the molecular formula C28H34N2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine
PubChem CID10810913
Molecular FormulaC28H34N2
Molecular Weight398.59 g/mol
Exact Mass398.27
IUPAC Name(1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H]([C@@H]1CN1Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H34N2/c1-23(2)18-27(28-22-30(28)21-26-16-10-5-11-17-26)29(19-24-12-6-3-7-13-24)20-25-14-8-4-9-15-25/h3-17,23,27-28H,18-22H2,1-2H3/t27-,28-,30?/m0/s1
InChIKeyGBUMFLMBRXKCCD-SRBHEWTHSA-N
XLogP5.99
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.99
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-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine?
The IUPAC name of (1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine (CID 10810913) is (1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine?
The canonical SMILES for (1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine is CC(C)C[C@@H]([C@@H]1CN1Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine?
The InChIKey is GBUMFLMBRXKCCD-SRBHEWTHSA-N. The full InChI is InChI=1S/C28H34N2/c1-23(2)18-27(28-22-30(28)21-26-16-10-5-11-17-26)29(19-24-12-6-3-7-13-24)20-25-14-8-4-9-15-25/h3-17,23,27-28H,18-22H2,1-2H3/t27-,28-,30?/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine?
(1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine has a molecular weight of 398.59 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 10810913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).