3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one

C17H26N2O — CID 119951712

IUPAC3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one
SMILESCC1CCCC(C)N(C(=O)CC(N)c2ccccc2)C1
InChIInChI=1S/C17H26N2O/c1-13-7-6-8-14(2)19(12-13)17(20)11-16(18)15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12,18H2,1-2H3
InChIKeyXSAGLISPJLLDGF-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.11
Rot. Bonds3

About 3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one

3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one (PubChem CID 119951712) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one
PubChem CID119951712
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one
SMILESCC1CCCC(C)N(C(=O)CC(N)c2ccccc2)C1
InChIInChI=1S/C17H26N2O/c1-13-7-6-8-14(2)19(12-13)17(20)11-16(18)15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12,18H2,1-2H3
InChIKeyXSAGLISPJLLDGF-UHFFFAOYSA-N
XLogP3.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one?
The IUPAC name of 3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one (CID 119951712) is 3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for 3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one is CC1CCCC(C)N(C(=O)CC(N)c2ccccc2)C1.
What is the InChIKey of 3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one?
The InChIKey is XSAGLISPJLLDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13-7-6-8-14(2)19(12-13)17(20)11-16(18)15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12,18H2,1-2H3.
What are the key properties of 3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one?
3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 119951712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).