(1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline

C13H15N — CID 118274759

IUPAC(1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC#CC[C@H]1NCCc2ccccc21
InChIInChI=1S/C13H15N/c1-2-3-8-13-12-7-5-4-6-11(12)9-10-14-13/h4-7,13-14H,8-10H2,1H3/t13-/m1/s1
InChIKeyJZKKOFCCHJVCNB-CYBMUJFWSA-N
MW185.27 g/mol
LogP2.29
Rot. Bonds1

About (1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline

(1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 118274759) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is (1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID118274759
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name(1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC#CC[C@H]1NCCc2ccccc21
InChIInChI=1S/C13H15N/c1-2-3-8-13-12-7-5-4-6-11(12)9-10-14-13/h4-7,13-14H,8-10H2,1H3/t13-/m1/s1
InChIKeyJZKKOFCCHJVCNB-CYBMUJFWSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 40527795
1,2,3,4-tetrahydroisoquinolin-1-ylmethanol
CID 51358587
(1S)-1-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 92859849
N,N-dimethyl-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanamine
CID 92983298
1-[10-(1,2,3,4-tetrahydroisoquinolin-1-yl)decyl]-1,2,3,4-tetrahydroisoquinoline
CID 20976200
1-(cyclopropylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 64905082
N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanamine
CID 115104867
1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 114284715
2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2733683
1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 12743117
1-(furan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83175633
2,2-dimethyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)butan-1-amine
CID 103462256

Frequently Asked Questions

What is the IUPAC name of (1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline (CID 118274759) is (1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline is CC#CC[C@H]1NCCc2ccccc21.
What is the InChIKey of (1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JZKKOFCCHJVCNB-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15N/c1-2-3-8-13-12-7-5-4-6-11(12)9-10-14-13/h4-7,13-14H,8-10H2,1H3/t13-/m1/s1.
What are the key properties of (1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline?
(1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 185.27 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 118274759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).