[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone

C16H24N2O — CID 116639963

IUPAC[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCCCC2CN)c(C)c1
InChIInChI=1S/C16H24N2O/c1-12-7-8-15(13(2)10-12)16(19)18-9-5-3-4-6-14(18)11-17/h7-8,10,14H,3-6,9,11,17H2,1-2H3
InChIKeyLJCYTMQJEGTHSF-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.65
Rot. Bonds2

About [2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone

[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 116639963) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is [2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
PubChem CID116639963
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCCCC2CN)c(C)c1
InChIInChI=1S/C16H24N2O/c1-12-7-8-15(13(2)10-12)16(19)18-9-5-3-4-6-14(18)11-17/h7-8,10,14H,3-6,9,11,17H2,1-2H3
InChIKeyLJCYTMQJEGTHSF-UHFFFAOYSA-N
XLogP2.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
[2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride
CID 119467434
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 103441015
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116640061
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone;hydrochloride
CID 119436172
[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 116639875
[2-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 112701238
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
[(2R)-2-(aminomethyl)piperidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 124576129

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone (CID 116639963) is [2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCCCCC2CN)c(C)c1.
What is the InChIKey of [2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is LJCYTMQJEGTHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-7-8-15(13(2)10-12)16(19)18-9-5-3-4-6-14(18)11-17/h7-8,10,14H,3-6,9,11,17H2,1-2H3.
What are the key properties of [2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone?
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 260.38 g/mol, XLogP of 2.65, 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]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 116639963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).