3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide

C13H18BrN3O — CID 102863047

IUPAC3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCO)C2CCC2)c(Br)c1
InChIInChI=1S/C13H18BrN3O/c14-11-8-9(13(15)16)4-5-12(11)17(6-7-18)10-2-1-3-10/h4-5,8,10,18H,1-3,6-7H2,(H3,15,16)
InChIKeyNFYKWLYZJLCHCH-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.08
Rot. Bonds5

About 3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide

3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide (PubChem CID 102863047) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide
PubChem CID102863047
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCO)C2CCC2)c(Br)c1
InChIInChI=1S/C13H18BrN3O/c14-11-8-9(13(15)16)4-5-12(11)17(6-7-18)10-2-1-3-10/h4-5,8,10,18H,1-3,6-7H2,(H3,15,16)
InChIKeyNFYKWLYZJLCHCH-UHFFFAOYSA-N
XLogP2.08
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide
CID 82800265
4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzenecarboximidamide
CID 54995198
1-[3-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]phenyl]ethanone
CID 55132262
3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 82799106
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
2-[cyclobutyl(2-hydroxyethyl)amino]-4-methylbenzenecarboximidamide
CID 102863021
2-[cyclohexyl(2-hydroxyethyl)amino]pyridine-4-carboximidamide
CID 54994659
3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 82799753
2-[cyclopropyl(2-hydroxyethyl)amino]-5-fluorobenzenecarboximidamide
CID 63668828
2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol
CID 114062871
2-[cyclobutyl(2-hydroxyethyl)amino]-6-methylpyridine-4-carboximidamide
CID 102863039
4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
CID 82799955

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide (CID 102863047) is 3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CCO)C2CCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide?
The InChIKey is NFYKWLYZJLCHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-11-8-9(13(15)16)4-5-12(11)17(6-7-18)10-2-1-3-10/h4-5,8,10,18H,1-3,6-7H2,(H3,15,16).
What are the key properties of 3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide?
3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide has a molecular weight of 312.21 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 102863047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).