(1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde

C13H27BrN4O3S — CID 176993327

IUPAC(1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde
SMILESCC.CN/C(N)=C/C=C(\N)Br.CS(=O)N1CCOCC1C=O
InChIInChI=1S/C6H11NO3S.C5H10BrN3.C2H6/c1-11(9)7-2-3-10-5-6(7)4-8;1-9-5(8)3-2-4(6)7;1-2/h4,6H,2-3,5H2,1H3;2-3,9H,7-8H2,1H3;1-2H3/b;4-2-,5-3+;
InChIKeyBUBBHHXCGKSDKW-XJFZLBDMSA-N
MW399.36 g/mol
LogP0.41
Rot. Bonds4

About (1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde

(1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde (PubChem CID 176993327) has the molecular formula C13H27BrN4O3S and a molecular weight of 399.36 g/mol. Its IUPAC name is (1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde.

Molecular Properties

Compound Name(1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde
PubChem CID176993327
Molecular FormulaC13H27BrN4O3S
Molecular Weight399.36 g/mol
Exact Mass398.10
IUPAC Name(1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde
SMILESCC.CN/C(N)=C/C=C(\N)Br.CS(=O)N1CCOCC1C=O
InChIInChI=1S/C6H11NO3S.C5H10BrN3.C2H6/c1-11(9)7-2-3-10-5-6(7)4-8;1-9-5(8)3-2-4(6)7;1-2/h4,6H,2-3,5H2,1H3;2-3,9H,7-8H2,1H3;1-2H3/b;4-2-,5-3+;
InChIKeyBUBBHHXCGKSDKW-XJFZLBDMSA-N
XLogP0.41
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-formyl-N-methylmorpholine-4-carboxamide
CID 176672537
(4-methylsulfinylmorpholin-3-yl)methanol
CID 127006204
4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]morpholine-3-carbaldehyde
CID 167217783
(3S)-4-(2-methylpropyl)morpholine-3-carbaldehyde
CID 175315044
ethyl 4-(3-formylmorpholin-4-yl)butanoate
CID 170430056
methyl 4-(3-carbamoylmorpholin-4-yl)-2-methylbut-2-enoate
CID 83092824
N-(2-aminoethyl)-2-(4-methylmorpholin-3-yl)acetamide;ethane
CID 144702589
4-[4-(aminomethyl)cyclohexanecarbonyl]-N-methylmorpholine-3-carboxamide
CID 83099425
3-(methoxymethyl)morpholine-4-carbaldehyde
CID 112537810
3-(hydroxymethyl)morpholine-4-carbaldehyde
CID 87595725
3-N-propan-2-ylmorpholine-3,4-dicarboxamide
CID 83106391
N-methyl-4-(3-oxobutanoyl)morpholine-3-carboxamide
CID 83097475

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde?
The IUPAC name of (1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde (CID 176993327) is (1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde.
What is the SMILES notation for (1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde?
The canonical SMILES for (1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde is CC.CN/C(N)=C/C=C(\N)Br.CS(=O)N1CCOCC1C=O.
What is the InChIKey of (1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde?
The InChIKey is BUBBHHXCGKSDKW-XJFZLBDMSA-N. The full InChI is InChI=1S/C6H11NO3S.C5H10BrN3.C2H6/c1-11(9)7-2-3-10-5-6(7)4-8;1-9-5(8)3-2-4(6)7;1-2/h4,6H,2-3,5H2,1H3;2-3,9H,7-8H2,1H3;1-2H3/b;4-2-,5-3+;.
What are the key properties of (1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde?
(1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde has a molecular weight of 399.36 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-bromo-1-N'-methylbuta-1,3-diene-1,1,4-triamine;ethane;4-methylsulfinylmorpholine-3-carbaldehyde is sourced from PubChem (CID 176993327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).