N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine

C18H27N3 — CID 43684589

IUPACN-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc(NC2CN3CCC2CC3)ccc1CN1CCCC1
InChIInChI=1S/C18H27N3/c1-2-10-20(9-1)13-15-3-5-17(6-4-15)19-18-14-21-11-7-16(18)8-12-21/h3-6,16,18-19H,1-2,7-14H2
InChIKeyZYVPVCQEIGEWRI-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.79
Rot. Bonds4

About N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43684589) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43684589
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC NameN-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc(NC2CN3CCC2CC3)ccc1CN1CCCC1
InChIInChI=1S/C18H27N3/c1-2-10-20(9-1)13-15-3-5-17(6-4-15)19-18-14-21-11-7-16(18)8-12-21/h3-6,16,18-19H,1-2,7-14H2
InChIKeyZYVPVCQEIGEWRI-UHFFFAOYSA-N
XLogP2.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43673429
N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43732240
N-(2,3-dimethylcyclohexyl)-4-(pyrrolidin-1-ylmethyl)aniline
CID 64762801
N-(2-methoxycyclohexyl)-4-(pyrrolidin-1-ylmethyl)aniline
CID 43781224
4-[4-(pyrrolidin-1-ylmethyl)anilino]cyclohexan-1-ol
CID 106593760
4-N-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,4-diamine
CID 79724721
1-methyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-amine
CID 43684534
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121635
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617024
N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121545
N-(2,2-dimethylcyclopentyl)-4-(pyrrolidin-1-ylmethyl)aniline
CID 79860710
N-(4-phenoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 11254890

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43684589) is N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine is c1cc(NC2CN3CCC2CC3)ccc1CN1CCCC1.
What is the InChIKey of N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ZYVPVCQEIGEWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-2-10-20(9-1)13-15-3-5-17(6-4-15)19-18-14-21-11-7-16(18)8-12-21/h3-6,16,18-19H,1-2,7-14H2.
What are the key properties of N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 285.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43684589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).