2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C17H22N2 — CID 84635427

IUPAC2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(CC2CCCN2)c2cccc3c2n1CCC3
InChIInChI=1S/C17H22N2/c1-12-16(11-14-7-3-9-18-14)15-8-2-5-13-6-4-10-19(12)17(13)15/h2,5,8,14,18H,3-4,6-7,9-11H2,1H3
InChIKeyPMTDKGMYOSSGFY-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.19
Rot. Bonds2

About 2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 84635427) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID84635427
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(CC2CCCN2)c2cccc3c2n1CCC3
InChIInChI=1S/C17H22N2/c1-12-16(11-14-7-3-9-18-14)15-8-2-5-13-6-4-10-19(12)17(13)15/h2,5,8,14,18H,3-4,6-7,9-11H2,1H3
InChIKeyPMTDKGMYOSSGFY-UHFFFAOYSA-N
XLogP3.19
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(piperidin-3-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 84640982
N-[(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)methyl]cyclopropanamine
CID 116983814
3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10378814
2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)acetonitrile
CID 116983839
7-fluoro-1,2-dimethyl-3-(piperidin-2-ylmethyl)indole
CID 84638279
N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide
CID 95708521
2-[(2-methoxy-6-methylphenyl)methyl]pyrrolidine
CID 84778649
3-(3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)propan-1-amine
CID 3737960
2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-2-ol
CID 116983852
N,N,3-trimethyl-2-(pyrrolidin-2-ylmethyl)aniline
CID 117118272
7-fluoro-2-methyl-3-(piperidin-2-ylmethyl)-1H-indole
CID 84632388
2-[(2-bromo-3,6-dimethylphenyl)methyl]pyrrolidine
CID 84808311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 84635427) is 2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1c(CC2CCCN2)c2cccc3c2n1CCC3.
What is the InChIKey of 2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is PMTDKGMYOSSGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-12-16(11-14-7-3-9-18-14)15-8-2-5-13-6-4-10-19(12)17(13)15/h2,5,8,14,18H,3-4,6-7,9-11H2,1H3.
What are the key properties of 2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 254.38 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 84635427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).