4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide

C14H13ClIN3O — CID 107606996

IUPAC4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNc2ccc(I)cc2Cl)cc1
InChIInChI=1S/C14H13ClIN3O/c15-12-7-11(16)5-6-13(12)18-8-9-1-3-10(4-2-9)14(17)19-20/h1-7,18,20H,8H2,(H2,17,19)
InChIKeyBELDYQWEKAWLIP-UHFFFAOYSA-N
MW401.64 g/mol
LogP3.65
Rot. Bonds4

About 4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide

4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 107606996) has the molecular formula C14H13ClIN3O and a molecular weight of 401.64 g/mol. Its IUPAC name is 4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID107606996
Molecular FormulaC14H13ClIN3O
Molecular Weight401.64 g/mol
Exact Mass400.98
IUPAC Name4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNc2ccc(I)cc2Cl)cc1
InChIInChI=1S/C14H13ClIN3O/c15-12-7-11(16)5-6-13(12)18-8-9-1-3-10(4-2-9)14(17)19-20/h1-7,18,20H,8H2,(H2,17,19)
InChIKeyBELDYQWEKAWLIP-UHFFFAOYSA-N
XLogP3.65
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 53.65
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

3-chloro-4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606986
4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029574
2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline
CID 115523740
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
4-[(2,5-dibromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032919
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline
CID 43733612
2-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-4-iodoaniline
CID 43733617
3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
CID 63088439
4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77030275
3-chloro-4-[(4-chloro-2-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107635883
4-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 107606996) is 4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(CNc2ccc(I)cc2Cl)cc1.
What is the InChIKey of 4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is BELDYQWEKAWLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClIN3O/c15-12-7-11(16)5-6-13(12)18-8-9-1-3-10(4-2-9)14(17)19-20/h1-7,18,20H,8H2,(H2,17,19).
What are the key properties of 4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide?
4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 401.64 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107606996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).