N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine

C8H17BrN4O — CID 139418271

IUPACN-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine
SMILESC=C/C(Br)=C\N(C)C(NN)N(C)OC
InChIInChI=1S/C8H17BrN4O/c1-5-7(9)6-12(2)8(11-10)13(3)14-4/h5-6,8,11H,1,10H2,2-4H3/b7-6+
InChIKeyQIXROAFYBATNKD-VOTSOKGWSA-N
MW265.16 g/mol
LogP0.58
Rot. Bonds6

About N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine

N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine (PubChem CID 139418271) has the molecular formula C8H17BrN4O and a molecular weight of 265.16 g/mol. Its IUPAC name is N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine.

Molecular Properties

Compound NameN-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine
PubChem CID139418271
Molecular FormulaC8H17BrN4O
Molecular Weight265.16 g/mol
Exact Mass264.06
IUPAC NameN-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine
SMILESC=C/C(Br)=C\N(C)C(NN)N(C)OC
InChIInChI=1S/C8H17BrN4O/c1-5-7(9)6-12(2)8(11-10)13(3)14-4/h5-6,8,11H,1,10H2,2-4H3/b7-6+
InChIKeyQIXROAFYBATNKD-VOTSOKGWSA-N
XLogP0.58
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.16
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine
CID 153037895
(3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine
CID 166130604
amino prop-2-enoate;N,N-dimethylmethanamine
CID 174521211
(3E,5E)-6-bromo-3-methoxy-4-methylocta-1,3,5,7-tetraene
CID 142904672
methyl 2-hydroxy-2-[propan-2-yl(prop-2-enoyl)amino]acetate
CID 139781519
ethyl 2-acetamido-2-[methoxy(methyl)amino]acetate
CID 14860700
prop-2-enamide;ruthenium
CID 90254548
dimethylamino prop-2-enoate
CID 20697927
(1S)-1-[methoxy(methyl)amino]ethanol
CID 130292263
methyl 3-hydroxy-2-methylpent-4-enoate
CID 15936058
methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate
CID 138658682
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine?
The IUPAC name of N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine (CID 139418271) is N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine.
What is the SMILES notation for N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine?
The canonical SMILES for N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine is C=C/C(Br)=C\N(C)C(NN)N(C)OC.
What is the InChIKey of N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine?
The InChIKey is QIXROAFYBATNKD-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H17BrN4O/c1-5-7(9)6-12(2)8(11-10)13(3)14-4/h5-6,8,11H,1,10H2,2-4H3/b7-6+.
What are the key properties of N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine?
N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine has a molecular weight of 265.16 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine is sourced from PubChem (CID 139418271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).