(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine

C13H17IN2 — CID 28975416

IUPAC(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESIc1ccc(N[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C13H17IN2/c14-11-1-3-12(4-2-11)15-13-9-16-7-5-10(13)6-8-16/h1-4,10,13,15H,5-9H2/t13-/m0/s1
InChIKeyHDOITMWYHTYGCP-ZDUSSCGKSA-N
MW328.20 g/mol
LogP2.80
Rot. Bonds2

About (3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine

(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 28975416) has the molecular formula C13H17IN2 and a molecular weight of 328.20 g/mol. Its IUPAC name is (3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID28975416
Molecular FormulaC13H17IN2
Molecular Weight328.20 g/mol
Exact Mass328.04
IUPAC Name(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESIc1ccc(N[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C13H17IN2/c14-11-1-3-12(4-2-11)15-13-9-16-7-5-10(13)6-8-16/h1-4,10,13,15H,5-9H2/t13-/m0/s1
InChIKeyHDOITMWYHTYGCP-ZDUSSCGKSA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617024
N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43732240
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121635
N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121567
N-(4-phenoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 11254890
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
CID 43745037
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43684589
N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121545
N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43455310
N-[4-(tetrazol-1-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43121645
N-[4-(1,3-thiazol-2-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 60928321
5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile
CID 115487454

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 28975416) is (3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine is Ic1ccc(N[C@H]2CN3CCC2CC3)cc1.
What is the InChIKey of (3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is HDOITMWYHTYGCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17IN2/c14-11-1-3-12(4-2-11)15-13-9-16-7-5-10(13)6-8-16/h1-4,10,13,15H,5-9H2/t13-/m0/s1.
What are the key properties of (3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 328.20 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 28975416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).