4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one

C14H28N2O — CID 112515748

IUPAC4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one
SMILESCCCC(CN)CCC(=O)N1CCCCCC1
InChIInChI=1S/C14H28N2O/c1-2-7-13(12-15)8-9-14(17)16-10-5-3-4-6-11-16/h13H,2-12,15H2,1H3
InChIKeyPCABISQKFIQLIS-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.54
Rot. Bonds6

About 4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one

4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one (PubChem CID 112515748) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one
PubChem CID112515748
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one
SMILESCCCC(CN)CCC(=O)N1CCCCCC1
InChIInChI=1S/C14H28N2O/c1-2-7-13(12-15)8-9-14(17)16-10-5-3-4-6-11-16/h13H,2-12,15H2,1H3
InChIKeyPCABISQKFIQLIS-UHFFFAOYSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(3-oxo-3-piperidin-1-ylpropyl)pentanamide
CID 113263956
4-(2-aminoethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]heptan-1-one
CID 107222910
3-(aminomethyl)-1-pyrrolidin-1-ylpentan-1-one
CID 81070854
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
5-methyl-1-pyrrolidin-1-yloctan-1-one
CID 168981968
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
4-hydroxy-1-pyrrolidin-1-ylpentan-1-one
CID 54374776
1-piperidin-1-ylhexane-1,3-dione
CID 101450737
(4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one
CID 169219250
(2S)-2-methyl-5-oxo-5-piperidin-1-ylpentanal
CID 90877548
N-[2-(2-aminoethyl)pentyl]azepane-1-carboxamide
CID 106116291
3-(2-methylpentylamino)-1-piperidin-1-ylpropan-1-one
CID 112554126

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one?
The IUPAC name of 4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one (CID 112515748) is 4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one.
What is the SMILES notation for 4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one?
The canonical SMILES for 4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one is CCCC(CN)CCC(=O)N1CCCCCC1.
What is the InChIKey of 4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one?
The InChIKey is PCABISQKFIQLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-2-7-13(12-15)8-9-14(17)16-10-5-3-4-6-11-16/h13H,2-12,15H2,1H3.
What are the key properties of 4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one?
4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one has a molecular weight of 240.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(azepan-1-yl)heptan-1-one is sourced from PubChem (CID 112515748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).