[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone

C16H24N2O — CID 116640061

IUPAC[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCCC2CN)c1C
InChIInChI=1S/C16H24N2O/c1-12-7-6-9-15(13(12)2)16(19)18-10-5-3-4-8-14(18)11-17/h6-7,9,14H,3-5,8,10-11,17H2,1-2H3
InChIKeyRMLLZPBSRHVMOA-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.65
Rot. Bonds2

About [2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone

[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone (PubChem CID 116640061) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is [2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
PubChem CID116640061
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCCC2CN)c1C
InChIInChI=1S/C16H24N2O/c1-12-7-6-9-15(13(12)2)16(19)18-10-5-3-4-8-14(18)11-17/h6-7,9,14H,3-5,8,10-11,17H2,1-2H3
InChIKeyRMLLZPBSRHVMOA-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-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116639567
[(2S)-2-(aminomethyl)piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513776
[2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride
CID 119633627
[2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119633395
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 80504854
[2-(2-aminoethyl)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098180
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone?
The IUPAC name of [2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone (CID 116640061) is [2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone is Cc1cccc(C(=O)N2CCCCCC2CN)c1C.
What is the InChIKey of [2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone?
The InChIKey is RMLLZPBSRHVMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-7-6-9-15(13(12)2)16(19)18-10-5-3-4-8-14(18)11-17/h6-7,9,14H,3-5,8,10-11,17H2,1-2H3.
What are the key properties of [2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone?
[2-(aminomethyl)azepan-1-yl]-(2,3-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]-(2,3-dimethylphenyl)methanone is sourced from PubChem (CID 116640061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).