1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

C12H16ClN3O — CID 77036297

IUPAC1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1Cc1ccccc1Cl
InChIInChI=1S/C12H16ClN3O/c13-10-5-2-1-4-9(10)8-16-7-3-6-11(16)12(14)15-17/h1-2,4-5,11,17H,3,6-8H2,(H2,14,15)
InChIKeyVGXMXRDVEJWVAK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.05
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77036297) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77036297
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1Cc1ccccc1Cl
InChIInChI=1S/C12H16ClN3O/c13-10-5-2-1-4-9(10)8-16-7-3-6-11(16)12(14)15-17/h1-2,4-5,11,17H,3,6-8H2,(H2,14,15)
InChIKeyVGXMXRDVEJWVAK-UHFFFAOYSA-N
XLogP2.05
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.05
H-Bond Donors ≤ 52
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

1-[(2-chloro-3-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 112652370
1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
CID 77041309
1-[(3-chlorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041337
[1-[(2-chlorophenyl)methyl]piperidin-2-yl]methanamine
CID 43187060
1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77035987
1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041916
1-[(3-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 102978042
1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 102855938
(2R,3R)-1-[(2-chlorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124676
1-[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119928352
1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77065239
1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 104631136

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (CID 77036297) is 1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is NC(=NO)C1CCCN1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is VGXMXRDVEJWVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-10-5-2-1-4-9(10)8-16-7-3-6-11(16)12(14)15-17/h1-2,4-5,11,17H,3,6-8H2,(H2,14,15).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 253.73 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77036297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).