[2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone

C15H20F2N2O — CID 116640075

IUPAC[2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCCCCC2CN)c1F
InChIInChI=1S/C15H20F2N2O/c1-10-6-7-12(16)13(14(10)17)15(20)19-8-4-2-3-5-11(19)9-18/h6-7,11H,2-5,8-9,18H2,1H3
InChIKeySJJBAIPZUUXOSB-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.62
Rot. Bonds2

About [2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone

[2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone (PubChem CID 116640075) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is [2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
PubChem CID116640075
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name[2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCCCCC2CN)c1F
InChIInChI=1S/C15H20F2N2O/c1-10-6-7-12(16)13(14(10)17)15(20)19-8-4-2-3-5-11(19)9-18/h6-7,11H,2-5,8-9,18H2,1H3
InChIKeySJJBAIPZUUXOSB-UHFFFAOYSA-N
XLogP2.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,6-difluoro-3-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 82815937
(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 79772878
[2-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 112701238
(3-amino-2,6-difluorophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83053205
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
(2S)-1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 82815286
[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116640061
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
[2-(aminomethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119469360
[2-(aminomethyl)azepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 116639926
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The IUPAC name of [2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone (CID 116640075) is [2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone is Cc1ccc(F)c(C(=O)N2CCCCCC2CN)c1F.
What is the InChIKey of [2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The InChIKey is SJJBAIPZUUXOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-10-6-7-12(16)13(14(10)17)15(20)19-8-4-2-3-5-11(19)9-18/h6-7,11H,2-5,8-9,18H2,1H3.
What are the key properties of [2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
[2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone has a molecular weight of 282.33 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone is sourced from PubChem (CID 116640075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).