2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide

C13H18BrN3O — CID 107584109

IUPAC2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESCc1cc(Br)cc(NCC2(C/C(N)=N/O)CC2)c1
InChIInChI=1S/C13H18BrN3O/c1-9-4-10(14)6-11(5-9)16-8-13(2-3-13)7-12(15)17-18/h4-6,16,18H,2-3,7-8H2,1H3,(H2,15,17)
InChIKeyXQQBZSQGYULBPV-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.09
Rot. Bonds5

About 2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide

2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide (PubChem CID 107584109) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
PubChem CID107584109
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESCc1cc(Br)cc(NCC2(C/C(N)=N/O)CC2)c1
InChIInChI=1S/C13H18BrN3O/c1-9-4-10(14)6-11(5-9)16-8-13(2-3-13)7-12(15)17-18/h4-6,16,18H,2-3,7-8H2,1H3,(H2,15,17)
InChIKeyXQQBZSQGYULBPV-UHFFFAOYSA-N
XLogP3.09
TPSA70.64 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 ≤ 53.09
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromo-5-methylanilino)-N'-hydroxybutanimidamide
CID 107584120
2-[1-[(2,6-dimethylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070554
2-[1-[(4-ethylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070600
N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide
CID 77071500
N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide
CID 77071007
2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070556
2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 107724638
N'-hydroxy-2-[1-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]cyclopropyl]ethanimidamide
CID 81355976
N'-hydroxy-2-[1-[[1-(4-methylphenyl)ethylamino]methyl]cyclopropyl]ethanimidamide
CID 77070820
2-[1-[(2,5-dimethoxyanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071796
N'-hydroxy-2-[1-[(2,3,4-trifluoroanilino)methyl]cyclopropyl]ethanimidamide
CID 77071786
N'-hydroxy-2-[1-[[(2-hydroxy-2-methylpropyl)amino]methyl]cyclopropyl]ethanimidamide
CID 77071320

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide (CID 107584109) is 2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide is Cc1cc(Br)cc(NCC2(C/C(N)=N/O)CC2)c1.
What is the InChIKey of 2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The InChIKey is XQQBZSQGYULBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-9-4-10(14)6-11(5-9)16-8-13(2-3-13)7-12(15)17-18/h4-6,16,18H,2-3,7-8H2,1H3,(H2,15,17).
What are the key properties of 2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide has a molecular weight of 312.21 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 107584109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).