(2S)-2-(3,3-dimethylbutylamino)butanedial

C10H19NO2 — CID 54319345

IUPAC(2S)-2-(3,3-dimethylbutylamino)butanedial
SMILESCC(C)(C)CCN[C@H](C=O)CC=O
InChIInChI=1S/C10H19NO2/c1-10(2,3)5-6-11-9(8-13)4-7-12/h7-9,11H,4-6H2,1-3H3/t9-/m0/s1
InChIKeySQNHOIILHFYNNB-VIFPVBQESA-N
MW185.27 g/mol
LogP1.17
Rot. Bonds6

About (2S)-2-(3,3-dimethylbutylamino)butanedial

(2S)-2-(3,3-dimethylbutylamino)butanedial (PubChem CID 54319345) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutylamino)butanedial.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutylamino)butanedial
PubChem CID54319345
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(2S)-2-(3,3-dimethylbutylamino)butanedial
SMILESCC(C)(C)CCN[C@H](C=O)CC=O
InChIInChI=1S/C10H19NO2/c1-10(2,3)5-6-11-9(8-13)4-7-12/h7-9,11H,4-6H2,1-3H3/t9-/m0/s1
InChIKeySQNHOIILHFYNNB-VIFPVBQESA-N
XLogP1.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbutylamino)butanedial?
The IUPAC name of (2S)-2-(3,3-dimethylbutylamino)butanedial (CID 54319345) is (2S)-2-(3,3-dimethylbutylamino)butanedial.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutylamino)butanedial?
The canonical SMILES for (2S)-2-(3,3-dimethylbutylamino)butanedial is CC(C)(C)CCN[C@H](C=O)CC=O.
What is the InChIKey of (2S)-2-(3,3-dimethylbutylamino)butanedial?
The InChIKey is SQNHOIILHFYNNB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO2/c1-10(2,3)5-6-11-9(8-13)4-7-12/h7-9,11H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-2-(3,3-dimethylbutylamino)butanedial?
(2S)-2-(3,3-dimethylbutylamino)butanedial has a molecular weight of 185.27 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutylamino)butanedial is sourced from PubChem (CID 54319345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).