(1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C12H15IN2 — CID 170043061

IUPAC(1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(I)cc1
InChIInChI=1S/C12H15IN2/c1-14-7-12-6-11(14)8-15(12)10-4-2-9(13)3-5-10/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyMLLOELJZFRSMGT-RYUDHWBXSA-N
MW314.17 g/mol
LogP2.18
Rot. Bonds1

About (1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 170043061) has the molecular formula C12H15IN2 and a molecular weight of 314.17 g/mol. Its IUPAC name is (1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID170043061
Molecular FormulaC12H15IN2
Molecular Weight314.17 g/mol
Exact Mass314.03
IUPAC Name(1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(I)cc1
InChIInChI=1S/C12H15IN2/c1-14-7-12-6-11(14)8-15(12)10-4-2-9(13)3-5-10/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyMLLOELJZFRSMGT-RYUDHWBXSA-N
XLogP2.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]ethanone
CID 84793811
2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 170570139
2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline
CID 171062930
(1S,4S)-2-methyl-5-(2-methyl-4-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 126578132
2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
CID 67114778
2-methyl-5-(3-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 169288848
4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline
CID 164520230
2-methyl-5-pyrimidin-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 16639637
2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridin-3-amine
CID 146155963
2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinoline
CID 69211650
2-[5-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide
CID 169091507
(1S,4S)-2-(6-chloro-3-pyridinyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid
CID 16748235

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 170043061) is (1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2c1ccc(I)cc1.
What is the InChIKey of (1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is MLLOELJZFRSMGT-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H15IN2/c1-14-7-12-6-11(14)8-15(12)10-4-2-9(13)3-5-10/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 314.17 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 170043061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).