(E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine

C10H18BrN3O2 — CID 146400706

IUPAC(E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine
SMILES[H]/N=C(C(\Br)=C/NC)/N1CC(OCCOC)C1
InChIInChI=1S/C10H18BrN3O2/c1-13-5-9(11)10(12)14-6-8(7-14)16-4-3-15-2/h5,8,12-13H,3-4,6-7H2,1-2H3/b9-5+,12-10+
InChIKeyOFYKLNPRDKAVKQ-GVZDZPAXSA-N
MW292.18 g/mol
LogP0.77
Rot. Bonds6

About (E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine

(E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine (PubChem CID 146400706) has the molecular formula C10H18BrN3O2 and a molecular weight of 292.18 g/mol. Its IUPAC name is (E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine
PubChem CID146400706
Molecular FormulaC10H18BrN3O2
Molecular Weight292.18 g/mol
Exact Mass291.06
IUPAC Name(E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine
SMILES[H]/N=C(C(\Br)=C/NC)/N1CC(OCCOC)C1
InChIInChI=1S/C10H18BrN3O2/c1-13-5-9(11)10(12)14-6-8(7-14)16-4-3-15-2/h5,8,12-13H,3-4,6-7H2,1-2H3/b9-5+,12-10+
InChIKeyOFYKLNPRDKAVKQ-GVZDZPAXSA-N
XLogP0.77
TPSA57.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine?
The IUPAC name of (E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine (CID 146400706) is (E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine.
What is the SMILES notation for (E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine?
The canonical SMILES for (E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine is [H]/N=C(C(\Br)=C/NC)/N1CC(OCCOC)C1.
What is the InChIKey of (E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine?
The InChIKey is OFYKLNPRDKAVKQ-GVZDZPAXSA-N. The full InChI is InChI=1S/C10H18BrN3O2/c1-13-5-9(11)10(12)14-6-8(7-14)16-4-3-15-2/h5,8,12-13H,3-4,6-7H2,1-2H3/b9-5+,12-10+.
What are the key properties of (E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine?
(E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine has a molecular weight of 292.18 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-3-imino-3-[3-(2-methoxyethoxy)azetidin-1-yl]-N-methylprop-1-en-1-amine is sourced from PubChem (CID 146400706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).