2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide

C15H23N3O — CID 107404843

IUPAC2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN1CCCC(C)(O)CC1
InChIInChI=1S/C15H23N3O/c1-15(19)7-4-9-18(10-8-15)11-12-5-2-3-6-13(12)14(16)17/h2-3,5-6,19H,4,7-11H2,1H3,(H3,16,17)
InChIKeyOWFDMWOCRQYVTK-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.71
Rot. Bonds3

About 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide

2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide (PubChem CID 107404843) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide
PubChem CID107404843
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN1CCCC(C)(O)CC1
InChIInChI=1S/C15H23N3O/c1-15(19)7-4-9-18(10-8-15)11-12-5-2-3-6-13(12)14(16)17/h2-3,5-6,19H,4,7-11H2,1H3,(H3,16,17)
InChIKeyOWFDMWOCRQYVTK-UHFFFAOYSA-N
XLogP1.71
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.71
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'}

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Related Compounds

2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzamide
CID 107408094
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 107404848
1-[(2-ethoxyphenyl)methyl]-4-methylazepan-4-ol
CID 107408415
2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 24705262
4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483641
2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43590347
2-[(3,5-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708467
methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate
CID 115883276
4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790956
2-[(2-methylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 60974617
2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarboximidamide
CID 114777120
2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 64599345

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide (CID 107404843) is 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1CN1CCCC(C)(O)CC1.
What is the InChIKey of 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide?
The InChIKey is OWFDMWOCRQYVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-15(19)7-4-9-18(10-8-15)11-12-5-2-3-6-13(12)14(16)17/h2-3,5-6,19H,4,7-11H2,1H3,(H3,16,17).
What are the key properties of 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide?
2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide has a molecular weight of 261.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 107404843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).