(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine

C12H16IN3O2 — CID 166150000

IUPAC(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@@H]1CCN(c2ccc([N+](=O)[O-])c(I)c2)C1
InChIInChI=1S/C12H16IN3O2/c1-14(2)10-5-6-15(8-10)9-3-4-12(16(17)18)11(13)7-9/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyZQCFOQUAJIEDLT-SNVBAGLBSA-N
MW361.18 g/mol
LogP2.34
Rot. Bonds3

About (3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine

(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine (PubChem CID 166150000) has the molecular formula C12H16IN3O2 and a molecular weight of 361.18 g/mol. Its IUPAC name is (3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
PubChem CID166150000
Molecular FormulaC12H16IN3O2
Molecular Weight361.18 g/mol
Exact Mass361.03
IUPAC Name(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@@H]1CCN(c2ccc([N+](=O)[O-])c(I)c2)C1
InChIInChI=1S/C12H16IN3O2/c1-14(2)10-5-6-15(8-10)9-3-4-12(16(17)18)11(13)7-9/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyZQCFOQUAJIEDLT-SNVBAGLBSA-N
XLogP2.34
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
CID 106494505
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
CID 47279827
1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
1-(6-chloro-3-nitro-2-pyridinyl)-N,N-dimethylpyrrolidin-3-amine
CID 55158602
1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 106493393
7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 103739234
4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride
CID 142790924
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine (CID 166150000) is (3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine is CN(C)[C@@H]1CCN(c2ccc([N+](=O)[O-])c(I)c2)C1.
What is the InChIKey of (3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is ZQCFOQUAJIEDLT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16IN3O2/c1-14(2)10-5-6-15(8-10)9-3-4-12(16(17)18)11(13)7-9/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine?
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 361.18 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 166150000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).