N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide

C12H16IN3O — CID 77071007

IUPACN'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide
SMILESNC(CC1(CNc2cccc(I)c2)CC1)=NO
InChIInChI=1S/C12H16IN3O/c13-9-2-1-3-10(6-9)15-8-12(4-5-12)7-11(14)16-17/h1-3,6,15,17H,4-5,7-8H2,(H2,14,16)
InChIKeyPAOBXJWIDPGPJE-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.62
Rot. Bonds5

About N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide

N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide (PubChem CID 77071007) has the molecular formula C12H16IN3O and a molecular weight of 345.18 g/mol. Its IUPAC name is N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide
PubChem CID77071007
Molecular FormulaC12H16IN3O
Molecular Weight345.18 g/mol
Exact Mass345.03
IUPAC NameN'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide
SMILESNC(CC1(CNc2cccc(I)c2)CC1)=NO
InChIInChI=1S/C12H16IN3O/c13-9-2-1-3-10(6-9)15-8-12(4-5-12)7-11(14)16-17/h1-3,6,15,17H,4-5,7-8H2,(H2,14,16)
InChIKeyPAOBXJWIDPGPJE-UHFFFAOYSA-N
XLogP2.62
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.62
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': 'iodine', '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

2-[1-[(2,6-dimethylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070554
2-[1-[(4-ethylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070600
2-[1-[(3-iodoanilino)methyl]cyclopropyl]acetonitrile
CID 65481732
N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide
CID 77071500
2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 107584109
N'-hydroxy-2-[1-[(2,3,4-trifluoroanilino)methyl]cyclopropyl]ethanimidamide
CID 77071786
2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070556
1-[2-(3-iodoanilino)ethyl]cyclopropan-1-ol
CID 130617444
2-[1-[(2,5-dimethoxyanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071796
N-(3-iodophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107022124
4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide
CID 76920427
[1-[(3-aminoanilino)methyl]cyclopropyl]methanol
CID 115454159

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide (CID 77071007) is N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide is NC(CC1(CNc2cccc(I)c2)CC1)=NO.
What is the InChIKey of N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide?
The InChIKey is PAOBXJWIDPGPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O/c13-9-2-1-3-10(6-9)15-8-12(4-5-12)7-11(14)16-17/h1-3,6,15,17H,4-5,7-8H2,(H2,14,16).
What are the key properties of N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide?
N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide has a molecular weight of 345.18 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 77071007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).