2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal

C13H22N2OS — CID 63836658

IUPAC2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal
SMILESCCC(C=O)(CC)CN(C)Cc1scnc1C
InChIInChI=1S/C13H22N2OS/c1-5-13(6-2,9-16)8-15(4)7-12-11(3)14-10-17-12/h9-10H,5-8H2,1-4H3
InChIKeyNTXGSNWNVUCDPG-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.89
Rot. Bonds7

About 2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal

2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal (PubChem CID 63836658) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal.

Molecular Properties

Compound Name2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal
PubChem CID63836658
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal
SMILESCCC(C=O)(CC)CN(C)Cc1scnc1C
InChIInChI=1S/C13H22N2OS/c1-5-13(6-2,9-16)8-15(4)7-12-11(3)14-10-17-12/h9-10H,5-8H2,1-4H3
InChIKeyNTXGSNWNVUCDPG-UHFFFAOYSA-N
XLogP2.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]formamide
CID 64992231
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 134709892
N,2,2-trimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylpropane-1,3-diamine
CID 63837192
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide
CID 63838147
4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine
CID 77051357
N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-ene-1,4-diamine
CID 77110220
N',2,2-trimethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-phenylpropane-1,3-diamine
CID 63837706
potassium trifluoro-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]boranuide
CID 63841451
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575
N'-methyl-N-(2-methylpropyl)-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
CID 63838282
5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pentanenitrile
CID 55259281
2-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]ethanol
CID 63837503

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal?
The IUPAC name of 2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal (CID 63836658) is 2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal.
What is the SMILES notation for 2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal?
The canonical SMILES for 2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal is CCC(C=O)(CC)CN(C)Cc1scnc1C.
What is the InChIKey of 2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal?
The InChIKey is NTXGSNWNVUCDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-5-13(6-2,9-16)8-15(4)7-12-11(3)14-10-17-12/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal?
2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal has a molecular weight of 254.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal is sourced from PubChem (CID 63836658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).