3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide

C15H23N3O2 — CID 116633969

IUPAC3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCCCCC2CO)c(N)c1
InChIInChI=1S/C15H23N3O2/c1-17-15(20)11-6-7-14(13(16)9-11)18-8-4-2-3-5-12(18)10-19/h6-7,9,12,19H,2-5,8,10,16H2,1H3,(H,17,20)
InChIKeyAOFSXJMLRWBXHP-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.37
Rot. Bonds3

About 3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide

3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide (PubChem CID 116633969) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide
PubChem CID116633969
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCCCCC2CO)c(N)c1
InChIInChI=1S/C15H23N3O2/c1-17-15(20)11-6-7-14(13(16)9-11)18-8-4-2-3-5-12(18)10-19/h6-7,9,12,19H,2-5,8,10,16H2,1H3,(H,17,20)
InChIKeyAOFSXJMLRWBXHP-UHFFFAOYSA-N
XLogP1.37
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
CID 82988577
4-amino-3-[2-(hydroxymethyl)piperidin-1-yl]-N-methylbenzamide
CID 63357388
3-amino-N-methyl-4-(2-methylpyrrolidin-1-yl)benzamide
CID 82989332
3-amino-4-(3-ethylmorpholin-4-yl)-N-methylbenzamide
CID 82989331
3-amino-N-ethyl-4-(2-ethylpyrrolidin-1-yl)benzamide
CID 83000265
1-[2-amino-4-(ethylcarbamoyl)phenyl]piperidine-2-carboxamide
CID 82989882
4-amino-N-ethyl-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 63360665
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-N-methylbenzamide
CID 82999726
1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 62909487
4-amino-3-(azocan-1-yl)-N-methylbenzamide
CID 63356679
1-[2-amino-5-(methylcarbamoyl)phenyl]-N-methylpyrrolidine-2-carboxamide
CID 63357045

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide?
The IUPAC name of 3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide (CID 116633969) is 3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide?
The canonical SMILES for 3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide is CNC(=O)c1ccc(N2CCCCCC2CO)c(N)c1.
What is the InChIKey of 3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide?
The InChIKey is AOFSXJMLRWBXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-15(20)11-6-7-14(13(16)9-11)18-8-4-2-3-5-12(18)10-19/h6-7,9,12,19H,2-5,8,10,16H2,1H3,(H,17,20).
What are the key properties of 3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide?
3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide has a molecular weight of 277.37 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide is sourced from PubChem (CID 116633969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).