2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide

C16H18BrN3O — CID 114883755

IUPAC2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N(CCO)Cc1ccccc1
InChIInChI=1S/C16H18BrN3O/c17-13-7-4-8-14(15(13)16(18)19)20(9-10-21)11-12-5-2-1-3-6-12/h1-8,21H,9-11H2,(H3,18,19)
InChIKeyQWAPAJVOHLBHOP-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.73
Rot. Bonds6

About 2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide

2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide (PubChem CID 114883755) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide.

Molecular Properties

Compound Name2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide
PubChem CID114883755
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N(CCO)Cc1ccccc1
InChIInChI=1S/C16H18BrN3O/c17-13-7-4-8-14(15(13)16(18)19)20(9-10-21)11-12-5-2-1-3-6-12/h1-8,21H,9-11H2,(H3,18,19)
InChIKeyQWAPAJVOHLBHOP-UHFFFAOYSA-N
XLogP2.73
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.73
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

2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide
CID 114883608
2-bromo-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480239
2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 79517544
5-[benzyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carboximidamide
CID 63752907
2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 114883728
2-bromo-6-(N-butylanilino)benzenecarboximidamide
CID 114883833
2-chloro-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480225
3-[benzyl(2-hydroxyethyl)amino]-2-methylphenol
CID 141277151
2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol
CID 116735819
2-chloro-6-[2-hydroxyethyl(propyl)amino]benzenecarboximidamide
CID 62496817
2-amino-6-bromobenzenecarboximidamide
CID 114883758
2-(dibenzylamino)pyridine-3-carboximidamide
CID 130157138

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide?
The IUPAC name of 2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide (CID 114883755) is 2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide.
What is the SMILES notation for 2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide?
The canonical SMILES for 2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide is [H]/N=C(\N)c1c(Br)cccc1N(CCO)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide?
The InChIKey is QWAPAJVOHLBHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c17-13-7-4-8-14(15(13)16(18)19)20(9-10-21)11-12-5-2-1-3-6-12/h1-8,21H,9-11H2,(H3,18,19).
What are the key properties of 2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide?
2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide has a molecular weight of 348.24 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide is sourced from PubChem (CID 114883755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).