3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine

C20H26N2 — CID 90843689

IUPAC3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine
SMILESCC1=C(C=CCCN2CCCC2)/N=c2/ccccc2=CCC1
InChIInChI=1S/C20H26N2/c1-17-9-8-11-18-10-2-3-13-20(18)21-19(17)12-4-5-14-22-15-6-7-16-22/h2-4,10-13H,5-9,14-16H2,1H3/b12-4?,18-11?,19-17?,21-20-
InChIKeyYQKAYCPCQCZBPE-XKUQRNOJSA-N
MW294.44 g/mol
LogP3.20
Rot. Bonds4

About 3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine

3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine (PubChem CID 90843689) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine.

Molecular Properties

Compound Name3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine
PubChem CID90843689
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine
SMILESCC1=C(C=CCCN2CCCC2)/N=c2/ccccc2=CCC1
InChIInChI=1S/C20H26N2/c1-17-9-8-11-18-10-2-3-13-20(18)21-19(17)12-4-5-14-22-15-6-7-16-22/h2-4,10-13H,5-9,14-16H2,1H3/b12-4?,18-11?,19-17?,21-20-
InChIKeyYQKAYCPCQCZBPE-XKUQRNOJSA-N
XLogP3.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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n-Methylharman
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CID 134873276
1-(4-Diazo-2-methylcyclohexa-1,5-dien-1-yl)pyrrolidine
CID 19040194
1-(4-Diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine
CID 21285020
1-(4-Diazo-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine
CID 21684307
ethane;(2E)-2-[2-[2-ethyl-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine
CID 53673090
ethane;(2E)-1-ethyl-2-[2-[3-[(E)-2-(1-ethyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 53721778
1-(6-Butyl-4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine
CID 53873249
1-(4-Diazo-6-ethylcyclohexa-1,5-dien-1-yl)pyrrolidine
CID 53986309
ethane;(2E)-1-ethyl-2-[2-[2-ethyl-3-[(E)-2-(1-ethyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 54331320
ethane;(2E)-1-methyl-2-[2-[2-methyl-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 54474464

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine?
The IUPAC name of 3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine (CID 90843689) is 3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine.
What is the SMILES notation for 3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine?
The canonical SMILES for 3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine is CC1=C(C=CCCN2CCCC2)/N=c2/ccccc2=CCC1.
What is the InChIKey of 3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine?
The InChIKey is YQKAYCPCQCZBPE-XKUQRNOJSA-N. The full InChI is InChI=1S/C20H26N2/c1-17-9-8-11-18-10-2-3-13-20(18)21-19(17)12-4-5-14-22-15-6-7-16-22/h2-4,10-13H,5-9,14-16H2,1H3/b12-4?,18-11?,19-17?,21-20-.
What are the key properties of 3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine?
3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine has a molecular weight of 294.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-pyrrolidin-1-ylbut-1-enyl)-4,5-dihydro-1-benzazocine is sourced from PubChem (CID 90843689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).