(2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline

C14H21NO — CID 25242139

IUPAC(2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline
SMILESCCCCO[C@H]1C[C@@H](C)Nc2ccccc21
InChIInChI=1S/C14H21NO/c1-3-4-9-16-14-10-11(2)15-13-8-6-5-7-12(13)14/h5-8,11,14-15H,3-4,9-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyXYTFVKLBNBQBTM-RISCZKNCSA-N
MW219.33 g/mol
LogP3.75
Rot. Bonds4

About (2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline

(2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline (PubChem CID 25242139) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline
PubChem CID25242139
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline
SMILESCCCCO[C@H]1C[C@@H](C)Nc2ccccc21
InChIInChI=1S/C14H21NO/c1-3-4-9-16-14-10-11(2)15-13-8-6-5-7-12(13)14/h5-8,11,14-15H,3-4,9-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyXYTFVKLBNBQBTM-RISCZKNCSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-4-ethoxy-2-methyl-1,2,3,4-tetrahydroquinoline
CID 131014008
4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline
CID 82275853
2-methyl-4-pentyl-1,2,3,4-tetrahydroquinoline
CID 106778499
(2R,4S)-4-ethoxy-2,6-dimethyl-1,2,3,4-tetrahydroquinoline
CID 76850618
7-hexoxybicyclo[4.2.0]octa-1,3,5-triene
CID 122208722
4-butan-2-yl-2-methyl-1,2,3,4-tetrahydroquinoline
CID 106780808
2-methyl-4-[(4-propylphenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 79233018
2-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 140665095
4-benzyl-2-methyl-1,2,3,4-tetrahydroquinoline
CID 79234771
N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylhexanamide
CID 2332403
N,2-dimethyl-N-propyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 43271515
8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
CID 21292499

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline (CID 25242139) is (2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline is CCCCO[C@H]1C[C@@H](C)Nc2ccccc21.
What is the InChIKey of (2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is XYTFVKLBNBQBTM-RISCZKNCSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-4-9-16-14-10-11(2)15-13-8-6-5-7-12(13)14/h5-8,11,14-15H,3-4,9-10H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of (2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline?
(2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 219.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-butoxy-2-methyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 25242139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).