(3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine

C18H22N2 — CID 45104223

IUPAC(3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine
SMILESC#C[C@](C)(CC(C)C)NCc1ccc2ncccc2c1
InChIInChI=1S/C18H22N2/c1-5-18(4,12-14(2)3)20-13-15-8-9-17-16(11-15)7-6-10-19-17/h1,6-11,14,20H,12-13H2,2-4H3/t18-/m1/s1
InChIKeyJUIHTUDEPLHLQX-GOSISDBHSA-N
MW266.39 g/mol
LogP3.76
Rot. Bonds5

About (3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine

(3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine (PubChem CID 45104223) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is (3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine.

Molecular Properties

Compound Name(3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine
PubChem CID45104223
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name(3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine
SMILESC#C[C@](C)(CC(C)C)NCc1ccc2ncccc2c1
InChIInChI=1S/C18H22N2/c1-5-18(4,12-14(2)3)20-13-15-8-9-17-16(11-15)7-6-10-19-17/h1,6-11,14,20H,12-13H2,2-4H3/t18-/m1/s1
InChIKeyJUIHTUDEPLHLQX-GOSISDBHSA-N
XLogP3.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine with MolForge

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Related Compounds

(2S)-2-cyclobutyl-N-(quinolin-6-ylmethyl)but-3-yn-2-amine
CID 45104224
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-(hydroxymethyl)-2-(quinolin-6-ylmethylamino)propane-1,3-diol
CID 107850850
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
2,2-dimethyl-N-(quinolin-6-ylmethyl)propanamide
CID 110470774
N-tert-butyl-2-(quinolin-6-ylmethylamino)propanamide
CID 115595956
3,5-dimethyl-N-(quinolin-6-ylmethyl)aniline
CID 28776356
3-methyl-1-(quinolin-6-ylmethylamino)butan-2-ol
CID 115630613

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine?
The IUPAC name of (3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine (CID 45104223) is (3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine.
What is the SMILES notation for (3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine?
The canonical SMILES for (3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine is C#C[C@](C)(CC(C)C)NCc1ccc2ncccc2c1.
What is the InChIKey of (3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine?
The InChIKey is JUIHTUDEPLHLQX-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N2/c1-5-18(4,12-14(2)3)20-13-15-8-9-17-16(11-15)7-6-10-19-17/h1,6-11,14,20H,12-13H2,2-4H3/t18-/m1/s1.
What are the key properties of (3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine?
(3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine has a molecular weight of 266.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethyl-N-(quinolin-6-ylmethyl)hex-1-yn-3-amine is sourced from PubChem (CID 45104223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).