1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one

C13H26N2O2 — CID 116640028

IUPAC1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one
SMILESCOC(C)CCC(=O)N1CCCCCC1CN
InChIInChI=1S/C13H26N2O2/c1-11(17-2)7-8-13(16)15-9-5-3-4-6-12(15)10-14/h11-12H,3-10,14H2,1-2H3
InChIKeyLBGLHCSXRMRTBN-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.53
Rot. Bonds5

About 1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one

1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one (PubChem CID 116640028) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one
PubChem CID116640028
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one
SMILESCOC(C)CCC(=O)N1CCCCCC1CN
InChIInChI=1S/C13H26N2O2/c1-11(17-2)7-8-13(16)15-9-5-3-4-6-12(15)10-14/h11-12H,3-10,14H2,1-2H3
InChIKeyLBGLHCSXRMRTBN-UHFFFAOYSA-N
XLogP1.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
CID 119469367
6-amino-1-(2-ethylazepan-1-yl)-4-methylhexan-1-one
CID 113441676
1-[(2R)-2-(aminomethyl)piperidin-1-yl]tridecan-1-one
CID 129384436
1-[2-(aminomethyl)piperidin-1-yl]decan-1-one
CID 65428281
1-(4-methoxypentanoyl)piperidine-3-carbothioamide
CID 113382163
1-(2-ethylpiperidin-1-yl)-4-methylpentan-1-one
CID 150449781
2-[(2S)-1-(4-methylpentanoyl)piperidin-2-yl]acetamide
CID 95296140
1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one
CID 79560929
5-amino-1-[2-(2-hydroxyethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 82682909
1-[2-(aminomethyl)piperidin-1-yl]-3-ethylpentan-1-one
CID 119467538
4-amino-1-[2-(3-methylbutyl)piperidin-1-yl]pentan-1-one
CID 120564107
3-amino-1-[2-(2-methylpropyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119334196

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one?
The IUPAC name of 1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one (CID 116640028) is 1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one is COC(C)CCC(=O)N1CCCCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one?
The InChIKey is LBGLHCSXRMRTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-11(17-2)7-8-13(16)15-9-5-3-4-6-12(15)10-14/h11-12H,3-10,14H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one?
1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one has a molecular weight of 242.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one is sourced from PubChem (CID 116640028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).