2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide

C12H18BrN3O — CID 114884059

IUPAC2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1OCCCN(C)C
InChIInChI=1S/C12H18BrN3O/c1-16(2)7-4-8-17-10-6-3-5-9(13)11(10)12(14)15/h3,5-6H,4,7-8H2,1-2H3,(H3,14,15)
InChIKeyXQTARNZWBIUCTQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.06
Rot. Bonds6

About 2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide

2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide (PubChem CID 114884059) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide
PubChem CID114884059
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1OCCCN(C)C
InChIInChI=1S/C12H18BrN3O/c1-16(2)7-4-8-17-10-6-3-5-9(13)11(10)12(14)15/h3,5-6H,4,7-8H2,1-2H3,(H3,14,15)
InChIKeyXQTARNZWBIUCTQ-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

2-bromo-6-octoxybenzenecarboximidamide
CID 114884017
3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 82798606
2-[3-(dimethylamino)propoxy]-5-fluorobenzenecarboximidamide
CID 63667993
2-bromo-6-naphthalen-1-yloxybenzenecarboximidamide
CID 114883946
2-amino-6-bromobenzenecarboximidamide
CID 114883758
4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide
CID 61103074
2-fluoro-6-(3,3,3-trifluoropropoxy)benzenecarboximidamide
CID 64566908
2-bromo-6-(3,5-dimethoxyphenoxy)benzenecarboximidamide
CID 114884034
2-bromo-6-(4-tert-butylphenoxy)benzenecarboximidamide
CID 114883994
5-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazole-4-carboximidamide
CID 55242716
2-bromo-6-(4-butan-2-ylphenoxy)benzenecarboximidamide
CID 107665095
2-[3-(dimethylamino)propoxy]pyridine-3-carboximidamide;hydrochloride
CID 82253262

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide?
The IUPAC name of 2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide (CID 114884059) is 2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide?
The canonical SMILES for 2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide is [H]/N=C(\N)c1c(Br)cccc1OCCCN(C)C.
What is the InChIKey of 2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide?
The InChIKey is XQTARNZWBIUCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-16(2)7-4-8-17-10-6-3-5-9(13)11(10)12(14)15/h3,5-6H,4,7-8H2,1-2H3,(H3,14,15).
What are the key properties of 2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide?
2-bromo-6-[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 2-bromo-6-[3-(dimethylamino)propoxy]benzenecarboximidamide is sourced from PubChem (CID 114884059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).