1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride

C13H27ClN2O — CID 119803717

IUPAC1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCC(C)(C)CC1.Cl
InChIInChI=1S/C13H26N2O.ClH/c1-11(10-14-4)12(16)15-8-5-6-13(2,3)7-9-15;/h11,14H,5-10H2,1-4H3;1H
InChIKeyICFGCZHKIJHGIU-UHFFFAOYSA-N
MW262.82 g/mol
LogP2.30
Rot. Bonds3

About 1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride

1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride (PubChem CID 119803717) has the molecular formula C13H27ClN2O and a molecular weight of 262.82 g/mol. Its IUPAC name is 1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
PubChem CID119803717
Molecular FormulaC13H27ClN2O
Molecular Weight262.82 g/mol
Exact Mass262.18
IUPAC Name1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCC(C)(C)CC1.Cl
InChIInChI=1S/C13H26N2O.ClH/c1-11(10-14-4)12(16)15-8-5-6-13(2,3)7-9-15;/h11,14H,5-10H2,1-4H3;1H
InChIKeyICFGCZHKIJHGIU-UHFFFAOYSA-N
XLogP2.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.82
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738900
1-(4,4-diethylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79202240
2-methyl-3-(methylamino)-1-(3-methyl-3-propylpiperidin-1-yl)propan-1-one;hydrochloride
CID 119791980
2-methyl-3-(methylamino)-1-(3-methyl-3-phenylpiperidin-1-yl)propan-1-one;hydrochloride
CID 119786972
(2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one
CID 65281035
2-methyl-3-(methylamino)-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119851917
2-methyl-3-(methylamino)-1-thiomorpholin-4-ylpropan-1-one
CID 79196742
4,4-dimethyl-N-propan-2-ylazepane-1-carboxamide
CID 115660921
1-(4-cyclopropylpiperazin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79202628
2-methyl-3-(methylamino)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119858297
1-(4-methoxypiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196326
N-ethyl-4-[2-methyl-3-(methylamino)propanoyl]piperazine-1-carboxamide;hydrochloride
CID 119695730

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride (CID 119803717) is 1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride is CNCC(C)C(=O)N1CCCC(C)(C)CC1.Cl.
What is the InChIKey of 1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The InChIKey is ICFGCZHKIJHGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O.ClH/c1-11(10-14-4)12(16)15-8-5-6-13(2,3)7-9-15;/h11,14H,5-10H2,1-4H3;1H.
What are the key properties of 1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride has a molecular weight of 262.82 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 119803717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).