(1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline

C16H25N — CID 102127006

IUPAC(1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCCC[C@H]1NC[C@H](C)c2ccccc21
InChIInChI=1S/C16H25N/c1-3-4-5-6-11-16-15-10-8-7-9-14(15)13(2)12-17-16/h7-10,13,16-17H,3-6,11-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyPJLBFIVOLBNZAD-XJKSGUPXSA-N
MW231.38 g/mol
LogP4.40
Rot. Bonds5

About (1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline

(1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 102127006) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID102127006
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCCC[C@H]1NC[C@H](C)c2ccccc21
InChIInChI=1S/C16H25N/c1-3-4-5-6-11-16-15-10-8-7-9-14(15)13(2)12-17-16/h7-10,13,16-17H,3-6,11-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyPJLBFIVOLBNZAD-XJKSGUPXSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(4-pentyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methanamine
CID 70424924
8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
CID 21292499
5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 132547359
4-ethyl-1-propyl-1,2,3,4-tetrahydroisoquinoline
CID 64689178
9-nonyl-9H-fluorene
CID 22568532
1-ethyl-4-hexyl-1,2,3,4-tetrahydronaphthalene
CID 71392483
1-[10-(1,2,3,4-tetrahydroisoquinolin-1-yl)decyl]-1,2,3,4-tetrahydroisoquinoline
CID 20976200
2-methyl-4-pentyl-1,2,3,4-tetrahydroquinoline
CID 106778499
(1R)-1-hexadecyl-2,3-dihydro-1H-indene
CID 98094176
1-hexyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778410
7-methyl-3-nonyl-2,3-dihydro-1H-indole
CID 106986257
(2R)-2-octadecyl-1,2-dihydroindol-3-one
CID 162846310

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline (CID 102127006) is (1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline is CCCCCC[C@H]1NC[C@H](C)c2ccccc21.
What is the InChIKey of (1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is PJLBFIVOLBNZAD-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H25N/c1-3-4-5-6-11-16-15-10-8-7-9-14(15)13(2)12-17-16/h7-10,13,16-17H,3-6,11-12H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of (1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline?
(1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 231.38 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-hexyl-4-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 102127006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).