(3S)-3-(dibenzylamino)butan-2-one

C18H21NO — CID 11054649

IUPAC(3S)-3-(dibenzylamino)butan-2-one
SMILESCC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21NO/c1-15(16(2)20)19(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1
InChIKeyVPRWCKWKTYPOIG-HNNXBMFYSA-N
MW267.37 g/mol
LogP3.67
Rot. Bonds6

About (3S)-3-(dibenzylamino)butan-2-one

(3S)-3-(dibenzylamino)butan-2-one (PubChem CID 11054649) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (3S)-3-(dibenzylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(dibenzylamino)butan-2-one
PubChem CID11054649
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(3S)-3-(dibenzylamino)butan-2-one
SMILESCC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21NO/c1-15(16(2)20)19(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1
InChIKeyVPRWCKWKTYPOIG-HNNXBMFYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dibenzylamino)butan-2-one?
The IUPAC name of (3S)-3-(dibenzylamino)butan-2-one (CID 11054649) is (3S)-3-(dibenzylamino)butan-2-one.
What is the SMILES notation for (3S)-3-(dibenzylamino)butan-2-one?
The canonical SMILES for (3S)-3-(dibenzylamino)butan-2-one is CC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-(dibenzylamino)butan-2-one?
The InChIKey is VPRWCKWKTYPOIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO/c1-15(16(2)20)19(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3-(dibenzylamino)butan-2-one?
(3S)-3-(dibenzylamino)butan-2-one has a molecular weight of 267.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dibenzylamino)butan-2-one is sourced from PubChem (CID 11054649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).