N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine

C18H29N3 — CID 79960968

IUPACN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C)c1C)C1CN2CCN1CC2
InChIInChI=1S/C18H29N3/c1-4-8-19-18(16-7-5-6-14(2)15(16)3)17-13-20-9-11-21(17)12-10-20/h5-7,17-19H,4,8-13H2,1-3H3
InChIKeyNNPOYTWFVORNKE-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.34
Rot. Bonds5

About N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine

N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine (PubChem CID 79960968) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine
PubChem CID79960968
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C)c1C)C1CN2CCN1CC2
InChIInChI=1S/C18H29N3/c1-4-8-19-18(16-7-5-6-14(2)15(16)3)17-13-20-9-11-21(17)12-10-20/h5-7,17-19H,4,8-13H2,1-3H3
InChIKeyNNPOYTWFVORNKE-UHFFFAOYSA-N
XLogP2.34
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.34
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-methylphenyl)methyl]propan-1-amine
CID 79974601
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-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79960941
N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine
CID 79974093
N-[(2,3-dimethylphenyl)-(2,4,5-trimethyloxolan-3-yl)methyl]propan-1-amine
CID 115850487
3-[1,4-diazabicyclo[2.2.2]octan-2-yl(ethylamino)methyl]pyridin-2-amine
CID 79974436
N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 107560540
1-(2,3-dimethylphenyl)-N-propylpentan-1-amine
CID 79412672
N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
CID 114658176
1-(2,3-dimethylphenyl)-2-methyl-N-propyl-2-pyrrolidin-1-ylpropan-1-amine
CID 79051428
N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine
CID 79974921

Frequently Asked Questions

What is the IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine (CID 79960968) is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1cccc(C)c1C)C1CN2CCN1CC2.
What is the InChIKey of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is NNPOYTWFVORNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-4-8-19-18(16-7-5-6-14(2)15(16)3)17-13-20-9-11-21(17)12-10-20/h5-7,17-19H,4,8-13H2,1-3H3.
What are the key properties of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine?
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 287.45 g/mol, XLogP of 2.34, 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-(2,3-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 79960968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).