4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid

C16H32N2O2 — CID 65282090

IUPAC4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCN1CCCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C16H32N2O2/c1-5-10-17-16(4,14(19)20)9-13-18-11-6-7-15(2,3)8-12-18/h17H,5-13H2,1-4H3,(H,19,20)
InChIKeyYTAFRITTZCXGES-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.73
Rot. Bonds7

About 4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid

4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid (PubChem CID 65282090) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is 4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid
PubChem CID65282090
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Name4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCN1CCCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C16H32N2O2/c1-5-10-17-16(4,14(19)20)9-13-18-11-6-7-15(2,3)8-12-18/h17H,5-13H2,1-4H3,(H,19,20)
InChIKeyYTAFRITTZCXGES-UHFFFAOYSA-N
XLogP2.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4,4-dimethylazepan-1-yl)-2-(ethylamino)-2-methylbutanoic acid
CID 65282286
5-(4,4-dimethylazepan-1-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 65281659
4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butan-1-ol
CID 65286693
5-(4,4-dimethylazepan-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 65281849
6-(4,4-dimethylazepan-1-yl)-2-methyl-2-(methylamino)hexanoic acid
CID 65281759
5-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)pentan-1-ol
CID 65286793
2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid
CID 62973505
4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)butanamide
CID 65281752
6-(4,4-dimethylazepan-1-yl)-2-(ethylamino)-2-methylhexanamide
CID 65281853
4-(4,4-dimethylazepan-1-yl)-2-methylbutan-2-ol
CID 79361847
5-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propylamino)pentanoic acid
CID 106588666
4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid
CID 62230995

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid (CID 65282090) is 4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid is CCCNC(C)(CCN1CCCC(C)(C)CC1)C(=O)O.
What is the InChIKey of 4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid?
The InChIKey is YTAFRITTZCXGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-5-10-17-16(4,14(19)20)9-13-18-11-6-7-15(2,3)8-12-18/h17H,5-13H2,1-4H3,(H,19,20).
What are the key properties of 4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid?
4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid has a molecular weight of 284.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 65282090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).