N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine

C16H24ClN3 — CID 107560540

IUPACN-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(Cl)c1)C1CN2CCN1CC2
InChIInChI=1S/C16H24ClN3/c1-3-18-16(13-5-4-12(2)14(17)10-13)15-11-19-6-8-20(15)9-7-19/h4-5,10,15-16,18H,3,6-9,11H2,1-2H3
InChIKeyMQOCGMIKJRNVPZ-UHFFFAOYSA-N
MW293.84 g/mol
LogP2.30
Rot. Bonds4

About N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine

N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine (PubChem CID 107560540) has the molecular formula C16H24ClN3 and a molecular weight of 293.84 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
PubChem CID107560540
Molecular FormulaC16H24ClN3
Molecular Weight293.84 g/mol
Exact Mass293.17
IUPAC NameN-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(Cl)c1)C1CN2CCN1CC2
InChIInChI=1S/C16H24ClN3/c1-3-18-16(13-5-4-12(2)14(17)10-13)15-11-19-6-8-20(15)9-7-19/h4-5,10,15-16,18H,3,6-9,11H2,1-2H3
InChIKeyMQOCGMIKJRNVPZ-UHFFFAOYSA-N
XLogP2.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine
CID 79974081
N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine
CID 79974921
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-(2-methylphenyl)methyl]propan-1-amine
CID 79974601
N-[(3-chloro-4-methylphenyl)-(4-propylcyclohexyl)methyl]ethanamine
CID 107560350
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-(2,4-difluorophenyl)methyl]ethanamine
CID 79974432
N-[(3-chloro-4-methylphenyl)-(4-propylmorpholin-2-yl)methyl]ethanamine
CID 107560521
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 106762792
N-[(3-chloro-4-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
CID 107560838
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107308876
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 79960968

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine (CID 107560540) is N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine is CCNC(c1ccc(C)c(Cl)c1)C1CN2CCN1CC2.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
The InChIKey is MQOCGMIKJRNVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3/c1-3-18-16(13-5-4-12(2)14(17)10-13)15-11-19-6-8-20(15)9-7-19/h4-5,10,15-16,18H,3,6-9,11H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine has a molecular weight of 293.84 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine is sourced from PubChem (CID 107560540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).