N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine

C17H27N3 — CID 79974601

IUPACN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1C)C1CN2CCN1CC2
InChIInChI=1S/C17H27N3/c1-3-8-18-17(15-7-5-4-6-14(15)2)16-13-19-9-11-20(16)12-10-19/h4-7,16-18H,3,8-13H2,1-2H3
InChIKeyPJSQTYVHIHPYIA-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.04
Rot. Bonds5

About N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine

N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine (PubChem CID 79974601) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine
PubChem CID79974601
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1C)C1CN2CCN1CC2
InChIInChI=1S/C17H27N3/c1-3-8-18-17(15-7-5-4-6-14(15)2)16-13-19-9-11-20(16)12-10-19/h4-7,16-18H,3,8-13H2,1-2H3
InChIKeyPJSQTYVHIHPYIA-UHFFFAOYSA-N
XLogP2.04
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 79960968
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 79974780
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine
CID 79960983
N-[cyclobutyl-(2-methylphenyl)methyl]propan-1-amine
CID 64984085
N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 107560540
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79960941
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 79974773
N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine
CID 79974093
3-[1,4-diazabicyclo[2.2.2]octan-2-yl(ethylamino)methyl]pyridin-2-amine
CID 79974436
N-[2,3-dihydro-1-benzothiophen-3-yl-(2-methylphenyl)methyl]propan-1-amine
CID 105094887
N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105094654
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine
CID 79974432

Frequently Asked Questions

What is the IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine (CID 79974601) is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccccc1C)C1CN2CCN1CC2.
What is the InChIKey of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine?
The InChIKey is PJSQTYVHIHPYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-3-8-18-17(15-7-5-4-6-14(15)2)16-13-19-9-11-20(16)12-10-19/h4-7,16-18H,3,8-13H2,1-2H3.
What are the key properties of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine?
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 79974601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).