4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide

C12H16BrN3 — CID 114904446

IUPAC4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N1CCCC1C
InChIInChI=1S/C12H16BrN3/c1-8-3-2-6-16(8)11-7-9(13)4-5-10(11)12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H3,14,15)
InChIKeyDJJYNIHZWQBEDR-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.72
Rot. Bonds2

About 4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide

4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide (PubChem CID 114904446) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
PubChem CID114904446
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N1CCCC1C
InChIInChI=1S/C12H16BrN3/c1-8-3-2-6-16(8)11-7-9(13)4-5-10(11)12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H3,14,15)
InChIKeyDJJYNIHZWQBEDR-UHFFFAOYSA-N
XLogP2.72
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-methoxy-2-(2-methylazepan-1-yl)benzenecarboximidamide
CID 81302848
2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide
CID 107536513
4-bromo-2-piperidin-1-ylbenzenecarboximidamide
CID 114904395
1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone
CID 82967461
4-bromo-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496258
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide
CID 114904670
4-bromo-2-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 114904485
4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 114904376
2-(8-azaspiro[4.5]decan-8-yl)-4-bromobenzenecarboximidamide
CID 114904588
2-methyl-4-(2-methylazepan-1-yl)benzenecarboximidamide
CID 81279467
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methoxybenzenecarboximidamide
CID 102726594
1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070367

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide?
The IUPAC name of 4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide (CID 114904446) is 4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)cc1N1CCCC1C.
What is the InChIKey of 4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide?
The InChIKey is DJJYNIHZWQBEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-8-3-2-6-16(8)11-7-9(13)4-5-10(11)12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H3,14,15).
What are the key properties of 4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide?
4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide has a molecular weight of 282.19 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 114904446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).