(1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine

C22H29NO — CID 10663711

IUPAC(1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine
SMILESCCCC[C@@]1([C@H](C)N(Cc2ccccc2)Cc2ccccc2)CO1
InChIInChI=1S/C22H29NO/c1-3-4-15-22(18-24-22)19(2)23(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,19H,3-4,15-18H2,1-2H3/t19-,22-/m0/s1
InChIKeyKOQCGTBNWDRTKQ-UGKGYDQZSA-N
MW323.48 g/mol
LogP5.04
Rot. Bonds9

About (1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine

(1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine (PubChem CID 10663711) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine
PubChem CID10663711
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name(1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine
SMILESCCCC[C@@]1([C@H](C)N(Cc2ccccc2)Cc2ccccc2)CO1
InChIInChI=1S/C22H29NO/c1-3-4-15-22(18-24-22)19(2)23(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,19H,3-4,15-18H2,1-2H3/t19-,22-/m0/s1
InChIKeyKOQCGTBNWDRTKQ-UGKGYDQZSA-N
XLogP5.04
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.04
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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Related Compounds

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CID 161028770
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
N-benzyl-N-methylheptan-2-amine
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(1S)-N,N-dibenzyl-1-[(2R)-oxiran-2-yl]ethanamine
CID 11173187
N-benzyl-N-pentadecan-2-ylpentadecan-2-amine
CID 90045050

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine?
The IUPAC name of (1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine (CID 10663711) is (1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine.
What is the SMILES notation for (1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine?
The canonical SMILES for (1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine is CCCC[C@@]1([C@H](C)N(Cc2ccccc2)Cc2ccccc2)CO1.
What is the InChIKey of (1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine?
The InChIKey is KOQCGTBNWDRTKQ-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H29NO/c1-3-4-15-22(18-24-22)19(2)23(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,19H,3-4,15-18H2,1-2H3/t19-,22-/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine?
(1S)-N,N-dibenzyl-1-[(2R)-2-butyloxiran-2-yl]ethanamine has a molecular weight of 323.48 g/mol, XLogP of 5.04, 9 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-[(2R)-2-butyloxiran-2-yl]ethanamine is sourced from PubChem (CID 10663711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).