[[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite

C20H26IN3S — CID 167221164

IUPAC[[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite
SMILESCN1CCC[C@H]1CN[C@H](c1ccccc1)[C@H](NSI)c1ccccc1
InChIInChI=1S/C20H26IN3S/c1-24-14-8-13-18(24)15-22-19(16-9-4-2-5-10-16)20(23-25-21)17-11-6-3-7-12-17/h2-7,9-12,18-20,22-23H,8,13-15H2,1H3/t18-,19+,20+/m0/s1
InChIKeySWDNNFWBWITBBC-XUVXKRRUSA-N
MW467.42 g/mol
LogP4.74
Rot. Bonds8

About [[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite

[[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite (PubChem CID 167221164) has the molecular formula C20H26IN3S and a molecular weight of 467.42 g/mol. Its IUPAC name is [[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite.

Molecular Properties

Compound Name[[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite
PubChem CID167221164
Molecular FormulaC20H26IN3S
Molecular Weight467.42 g/mol
Exact Mass467.09
IUPAC Name[[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite
SMILESCN1CCC[C@H]1CN[C@H](c1ccccc1)[C@H](NSI)c1ccccc1
InChIInChI=1S/C20H26IN3S/c1-24-14-8-13-18(24)15-22-19(16-9-4-2-5-10-16)20(23-25-21)17-11-6-3-7-12-17/h2-7,9-12,18-20,22-23H,8,13-15H2,1H3/t18-,19+,20+/m0/s1
InChIKeySWDNNFWBWITBBC-XUVXKRRUSA-N
XLogP4.74
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite with MolForge

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Related Compounds

N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine
CID 107094689
N-[(1-methylpyrrolidin-2-yl)methyl]-2-phenylpropan-1-amine
CID 103626279
1-(3-chlorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 113260530
N-[(1-methylpiperidin-2-yl)methyl]-1-phenylhexan-1-amine
CID 63455775
N-ethyl-2-(1-methylpiperidin-2-yl)-1-phenylethanamine
CID 57173334
1-(3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 103729491
(1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81381366
(1S)-1-(furan-2-yl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81403117
1-[(1-methylpyrrolidin-2-yl)methylamino]-3-(1-phenylethoxy)propan-2-ol
CID 106025545
N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine
CID 79313149
(1R)-1-(4-methylphenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81349160
N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70840667

Frequently Asked Questions

What is the IUPAC name of [[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite?
The IUPAC name of [[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite (CID 167221164) is [[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite.
What is the SMILES notation for [[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite?
The canonical SMILES for [[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite is CN1CCC[C@H]1CN[C@H](c1ccccc1)[C@H](NSI)c1ccccc1.
What is the InChIKey of [[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite?
The InChIKey is SWDNNFWBWITBBC-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H26IN3S/c1-24-14-8-13-18(24)15-22-19(16-9-4-2-5-10-16)20(23-25-21)17-11-6-3-7-12-17/h2-7,9-12,18-20,22-23H,8,13-15H2,1H3/t18-,19+,20+/m0/s1.
What are the key properties of [[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite?
[[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite has a molecular weight of 467.42 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite is sourced from PubChem (CID 167221164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).