6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid

C15H31N3O2 — CID 63165554

IUPAC6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid
SMILESCCNC(C)(CCCCN1CCC(N(C)C)C1)C(=O)O
InChIInChI=1S/C15H31N3O2/c1-5-16-15(2,14(19)20)9-6-7-10-18-11-8-13(12-18)17(3)4/h13,16H,5-12H2,1-4H3,(H,19,20)
InChIKeyBGKZYFBAMOBZIJ-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.25
Rot. Bonds9

About 6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid

6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid (PubChem CID 63165554) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid.

Molecular Properties

Compound Name6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid
PubChem CID63165554
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid
SMILESCCNC(C)(CCCCN1CCC(N(C)C)C1)C(=O)O
InChIInChI=1S/C15H31N3O2/c1-5-16-15(2,14(19)20)9-6-7-10-18-11-8-13(12-18)17(3)4/h13,16H,5-12H2,1-4H3,(H,19,20)
InChIKeyBGKZYFBAMOBZIJ-UHFFFAOYSA-N
XLogP1.25
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanoic acid
CID 63165425
ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylpentanoate
CID 63165725
2-(ethylamino)-5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpentanoic acid
CID 64582742
2-(ethylamino)-6-[3-(methoxymethyl)piperidin-1-yl]-2-methylhexanoic acid
CID 106588684
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 79945721
2-(cyclopropylamino)-5-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpentanamide
CID 63165814
4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutan-1-ol
CID 64791718
2-(ethylamino)-2-methyl-5-(3,4,5-trimethylpiperazin-1-yl)pentanoic acid
CID 114539447
5-[4-(dimethylamino)piperidin-1-yl]-2-ethyl-2-(ethylamino)pentanoic acid
CID 106805830
4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylbutanenitrile
CID 63165334
3-[3-(diethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylpropanoic acid
CID 63165732
2-cyclopropyl-3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)propanoic acid
CID 63927035

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid?
The IUPAC name of 6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid (CID 63165554) is 6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid.
What is the SMILES notation for 6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid?
The canonical SMILES for 6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid is CCNC(C)(CCCCN1CCC(N(C)C)C1)C(=O)O.
What is the InChIKey of 6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid?
The InChIKey is BGKZYFBAMOBZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-5-16-15(2,14(19)20)9-6-7-10-18-11-8-13(12-18)17(3)4/h13,16H,5-12H2,1-4H3,(H,19,20).
What are the key properties of 6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid?
6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid has a molecular weight of 285.43 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)pyrrolidin-1-yl]-2-(ethylamino)-2-methylhexanoic acid is sourced from PubChem (CID 63165554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).