(3S)-3-(dimethylamino)azepan-2-one;hydrochloride

C8H17ClN2O — CID 170911105

IUPAC(3S)-3-(dimethylamino)azepan-2-one;hydrochloride
SMILESCN(C)[C@H]1CCCCNC1=O.Cl
InChIInChI=1S/C8H16N2O.ClH/c1-10(2)7-5-3-4-6-9-8(7)11;/h7H,3-6H2,1-2H3,(H,9,11);1H/t7-;/m0./s1
InChIKeyDXHJPTWUPIOKON-FJXQXJEOSA-N
MW192.69 g/mol
LogP0.64
Rot. Bonds1

About (3S)-3-(dimethylamino)azepan-2-one;hydrochloride

(3S)-3-(dimethylamino)azepan-2-one;hydrochloride (PubChem CID 170911105) has the molecular formula C8H17ClN2O and a molecular weight of 192.69 g/mol. Its IUPAC name is (3S)-3-(dimethylamino)azepan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(dimethylamino)azepan-2-one;hydrochloride
PubChem CID170911105
Molecular FormulaC8H17ClN2O
Molecular Weight192.69 g/mol
Exact Mass192.10
IUPAC Name(3S)-3-(dimethylamino)azepan-2-one;hydrochloride
SMILESCN(C)[C@H]1CCCCNC1=O.Cl
InChIInChI=1S/C8H16N2O.ClH/c1-10(2)7-5-3-4-6-9-8(7)11;/h7H,3-6H2,1-2H3,(H,9,11);1H/t7-;/m0./s1
InChIKeyDXHJPTWUPIOKON-FJXQXJEOSA-N
XLogP0.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dimethylamino)azepan-2-one;hydrochloride?
The IUPAC name of (3S)-3-(dimethylamino)azepan-2-one;hydrochloride (CID 170911105) is (3S)-3-(dimethylamino)azepan-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-(dimethylamino)azepan-2-one;hydrochloride?
The canonical SMILES for (3S)-3-(dimethylamino)azepan-2-one;hydrochloride is CN(C)[C@H]1CCCCNC1=O.Cl.
What is the InChIKey of (3S)-3-(dimethylamino)azepan-2-one;hydrochloride?
The InChIKey is DXHJPTWUPIOKON-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H16N2O.ClH/c1-10(2)7-5-3-4-6-9-8(7)11;/h7H,3-6H2,1-2H3,(H,9,11);1H/t7-;/m0./s1.
What are the key properties of (3S)-3-(dimethylamino)azepan-2-one;hydrochloride?
(3S)-3-(dimethylamino)azepan-2-one;hydrochloride has a molecular weight of 192.69 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dimethylamino)azepan-2-one;hydrochloride is sourced from PubChem (CID 170911105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).