5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid

C18H24N2O2 — CID 175558772

IUPAC5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid
SMILESCC(C)(C)CCC(NCc1cnc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H24N2O2/c1-18(2,3)9-8-16(17(21)22)20-12-13-10-14-6-4-5-7-15(14)19-11-13/h4-7,10-11,16,20H,8-9,12H2,1-3H3,(H,21,22)
InChIKeyKCXQXVIWZVCJLY-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.60
Rot. Bonds6

About 5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid

5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid (PubChem CID 175558772) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid
PubChem CID175558772
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid
SMILESCC(C)(C)CCC(NCc1cnc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H24N2O2/c1-18(2,3)9-8-16(17(21)22)20-12-13-10-14-6-4-5-7-15(14)19-11-13/h4-7,10-11,16,20H,8-9,12H2,1-3H3,(H,21,22)
InChIKeyKCXQXVIWZVCJLY-UHFFFAOYSA-N
XLogP3.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-2-(quinolin-2-ylmethylamino)hexanoic acid
CID 175558784
5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid
CID 174219512
5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid
CID 175558789
1-(quinolin-3-ylmethylamino)ethanol
CID 143559456
3-(3,3-dimethylbutyl)quinoline
CID 58808300
(2S)-2-(isoquinolin-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496542
5,5-dimethyl-2-(quinolin-5-ylmethylamino)hexanoic acid
CID 175558824
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
2-methyl-N-(quinolin-3-ylmethyl)propanamide
CID 110733747
(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496493
N-(quinolin-3-ylmethyl)aniline
CID 12573835
N-(quinolin-3-ylmethyl)ethanamine
CID 16640553

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid?
The IUPAC name of 5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid (CID 175558772) is 5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid?
The canonical SMILES for 5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid is CC(C)(C)CCC(NCc1cnc2ccccc2c1)C(=O)O.
What is the InChIKey of 5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid?
The InChIKey is KCXQXVIWZVCJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-18(2,3)9-8-16(17(21)22)20-12-13-10-14-6-4-5-7-15(14)19-11-13/h4-7,10-11,16,20H,8-9,12H2,1-3H3,(H,21,22).
What are the key properties of 5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid?
5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid has a molecular weight of 300.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid is sourced from PubChem (CID 175558772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).