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

C15H16ClN3O — CID 77028134

IUPAC2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(NCc2ccccc2C(N)=NO)c(Cl)c1
InChIInChI=1S/C15H16ClN3O/c1-10-6-7-14(13(16)8-10)18-9-11-4-2-3-5-12(11)15(17)19-20/h2-8,18,20H,9H2,1H3,(H2,17,19)
InChIKeyDBDUDNKANASDAM-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.36
Rot. Bonds4

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

2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77028134) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77028134
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(NCc2ccccc2C(N)=NO)c(Cl)c1
InChIInChI=1S/C15H16ClN3O/c1-10-6-7-14(13(16)8-10)18-9-11-4-2-3-5-12(11)15(17)19-20/h2-8,18,20H,9H2,1H3,(H2,17,19)
InChIKeyDBDUDNKANASDAM-UHFFFAOYSA-N
XLogP3.36
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77028134) is 2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide is Cc1ccc(NCc2ccccc2C(N)=NO)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is DBDUDNKANASDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-10-6-7-14(13(16)8-10)18-9-11-4-2-3-5-12(11)15(17)19-20/h2-8,18,20H,9H2,1H3,(H2,17,19).
What are the key properties of 2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 289.77 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77028134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).