1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide

C13H18BrN3O — CID 77041916

IUPAC1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
SMILESNC(=NO)C1CCCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O/c14-11-6-4-10(5-7-11)9-17-8-2-1-3-12(17)13(15)16-18/h4-7,12,18H,1-3,8-9H2,(H2,15,16)
InChIKeyDJDDZTWNCKYCGK-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.55
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide

1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide (PubChem CID 77041916) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
PubChem CID77041916
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
SMILESNC(=NO)C1CCCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O/c14-11-6-4-10(5-7-11)9-17-8-2-1-3-12(17)13(15)16-18/h4-7,12,18H,1-3,8-9H2,(H2,15,16)
InChIKeyDJDDZTWNCKYCGK-UHFFFAOYSA-N
XLogP2.55
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.55
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-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 104797630
1-[(3,4-dimethylphenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041448
1-[(3-chlorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041337
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
1-[(3-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 102978042
N'-hydroxy-1-(pyridin-3-ylmethyl)piperidine-2-carboximidamide
CID 77041710
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
[1-[(4-bromophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916130
1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine
CID 63386874
1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036297
N'-hydroxy-1-(quinolin-6-ylmethyl)piperidine-2-carboximidamide
CID 77036050
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide (CID 77041916) is 1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide is NC(=NO)C1CCCCN1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
The InChIKey is DJDDZTWNCKYCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-11-6-4-10(5-7-11)9-17-8-2-1-3-12(17)13(15)16-18/h4-7,12,18H,1-3,8-9H2,(H2,15,16).
What are the key properties of 1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide has a molecular weight of 312.21 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide is sourced from PubChem (CID 77041916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).