3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide

C12H18BrN3O — CID 82798606

IUPAC3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN(C)C)c(Br)c1
InChIInChI=1S/C12H18BrN3O/c1-16(2)6-3-7-17-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,3,6-7H2,1-2H3,(H3,14,15)
InChIKeyZZVSFVRWDFCBEZ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.06
Rot. Bonds6

About 3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide

3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide (PubChem CID 82798606) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide
PubChem CID82798606
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN(C)C)c(Br)c1
InChIInChI=1S/C12H18BrN3O/c1-16(2)6-3-7-17-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,3,6-7H2,1-2H3,(H3,14,15)
InChIKeyZZVSFVRWDFCBEZ-UHFFFAOYSA-N
XLogP2.06
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide
CID 61103074
3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide
CID 149249864
3-bromo-4-(4-methylpentoxy)benzenecarboximidamide
CID 82799328
3-bromo-4-(3,3,3-trifluoropropoxy)benzenecarboximidamide
CID 82955098
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
CID 103177914
2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 114884059
2-[3-(dimethylamino)propoxy]-5-fluorobenzenecarboximidamide
CID 63667993
3-bromo-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 82799228
3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
CID 82799225
4-butoxy-3-methylbenzenecarboximidamide
CID 60929965
3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 63692984
4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 55179651

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide (CID 82798606) is 3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCN(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide?
The InChIKey is ZZVSFVRWDFCBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-16(2)6-3-7-17-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,3,6-7H2,1-2H3,(H3,14,15).
What are the key properties of 3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide?
3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide has a molecular weight of 300.20 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide is sourced from PubChem (CID 82798606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).