(2S)-2-methyl-4-(1-propoxyethenylamino)butanal

C10H19NO2 — CID 137474418

IUPAC(2S)-2-methyl-4-(1-propoxyethenylamino)butanal
SMILESC=C(NCC[C@H](C)C=O)OCCC
InChIInChI=1S/C10H19NO2/c1-4-7-13-10(3)11-6-5-9(2)8-12/h8-9,11H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyBGNXXAPDNJDLLO-VIFPVBQESA-N
MW185.27 g/mol
LogP1.70
Rot. Bonds8

About (2S)-2-methyl-4-(1-propoxyethenylamino)butanal

(2S)-2-methyl-4-(1-propoxyethenylamino)butanal (PubChem CID 137474418) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (2S)-2-methyl-4-(1-propoxyethenylamino)butanal.

Molecular Properties

Compound Name(2S)-2-methyl-4-(1-propoxyethenylamino)butanal
PubChem CID137474418
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(2S)-2-methyl-4-(1-propoxyethenylamino)butanal
SMILESC=C(NCC[C@H](C)C=O)OCCC
InChIInChI=1S/C10H19NO2/c1-4-7-13-10(3)11-6-5-9(2)8-12/h8-9,11H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyBGNXXAPDNJDLLO-VIFPVBQESA-N
XLogP1.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-propoxyethenylhydrazine
CID 157287762
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2-methylpentanal;propanal
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methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate
CID 56978723
N-[(3S)-3-methylpent-4-enyl]propanamide
CID 138511725
2-methyldodecanal
CID 87784106
magnesium;hydride;2-methylhexanal
CID 175489752
2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane
CID 169429649
2-methyl-4,4-dipropoxybutanal
CID 163758493
2-methyl-5-oxooctanal
CID 155026119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(1-propoxyethenylamino)butanal?
The IUPAC name of (2S)-2-methyl-4-(1-propoxyethenylamino)butanal (CID 137474418) is (2S)-2-methyl-4-(1-propoxyethenylamino)butanal.
What is the SMILES notation for (2S)-2-methyl-4-(1-propoxyethenylamino)butanal?
The canonical SMILES for (2S)-2-methyl-4-(1-propoxyethenylamino)butanal is C=C(NCC[C@H](C)C=O)OCCC.
What is the InChIKey of (2S)-2-methyl-4-(1-propoxyethenylamino)butanal?
The InChIKey is BGNXXAPDNJDLLO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-7-13-10(3)11-6-5-9(2)8-12/h8-9,11H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(1-propoxyethenylamino)butanal?
(2S)-2-methyl-4-(1-propoxyethenylamino)butanal has a molecular weight of 185.27 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(1-propoxyethenylamino)butanal is sourced from PubChem (CID 137474418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).