(2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine

C18H20N2 — CID 45104224

IUPAC(2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine
SMILESC#C[C@@](C)(NCc1ccc2ncccc2c1)C1CCC1
InChIInChI=1S/C18H20N2/c1-3-18(2,16-7-4-8-16)20-13-14-9-10-17-15(12-14)6-5-11-19-17/h1,5-6,9-12,16,20H,4,7-8,13H2,2H3/t18-/m1/s1
InChIKeyNKGYEQBGZHZERO-GOSISDBHSA-N
MW264.37 g/mol
LogP3.52
Rot. Bonds4

About (2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine

(2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine (PubChem CID 45104224) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine.

Molecular Properties

Compound Name(2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine
PubChem CID45104224
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name(2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine
SMILESC#C[C@@](C)(NCc1ccc2ncccc2c1)C1CCC1
InChIInChI=1S/C18H20N2/c1-3-18(2,16-7-4-8-16)20-13-14-9-10-17-15(12-14)6-5-11-19-17/h1,5-6,9-12,16,20H,4,7-8,13H2,2H3/t18-/m1/s1
InChIKeyNKGYEQBGZHZERO-GOSISDBHSA-N
XLogP3.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine with MolForge

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Related Compounds

(3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine
CID 45104223
2-(hydroxymethyl)-2-(quinolin-6-ylmethylamino)propane-1,3-diol
CID 107850850
2,3-dimethyl-3-(quinolin-6-ylmethylamino)butan-2-ol
CID 104881406
N-(quinolin-6-ylmethyl)prop-2-yn-1-amine
CID 28776188
2-methyl-N-(quinolin-6-ylmethyl)pentan-2-amine
CID 113234424
cyclobutane;N-(quinolin-6-ylmethyl)but-3-yn-2-amine
CID 143817752
2-methyl-N-(quinolin-6-ylmethyl)cyclohexan-1-amine
CID 43183350
3,5-dimethyl-N-(quinolin-6-ylmethyl)aniline
CID 28776356
(1S)-1-cycloheptyl-N-(quinolin-6-ylmethyl)ethanamine
CID 81388844
3-cyclopropyl-N-(quinolin-6-ylmethyl)propan-1-amine
CID 115639548
2-methyl-N-(2-quinolin-6-ylethyl)propan-2-amine
CID 62549001
3-chloro-2,2-dimethyl-N-(quinolin-6-ylmethyl)propan-1-amine
CID 115363507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine?
The IUPAC name of (2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine (CID 45104224) is (2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine.
What is the SMILES notation for (2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine?
The canonical SMILES for (2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine is C#C[C@@](C)(NCc1ccc2ncccc2c1)C1CCC1.
What is the InChIKey of (2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine?
The InChIKey is NKGYEQBGZHZERO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N2/c1-3-18(2,16-7-4-8-16)20-13-14-9-10-17-15(12-14)6-5-11-19-17/h1,5-6,9-12,16,20H,4,7-8,13H2,2H3/t18-/m1/s1.
What are the key properties of (2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine?
(2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine has a molecular weight of 264.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine is sourced from PubChem (CID 45104224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).