(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine

C20H26INO3 — CID 129362720

IUPAC(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine
SMILESCOc1ccc(I)c(C[C@@H](C)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H26INO3/c1-14(11-16-13-17(23-2)6-7-18(16)21)22-10-9-15-5-8-19(24-3)20(12-15)25-4/h5-8,12-14,22H,9-11H2,1-4H3/t14-/m1/s1
InChIKeyAYEPYAIUSXQSLU-CQSZACIVSA-N
MW455.34 g/mol
LogP4.08
Rot. Bonds9

About (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine

(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine (PubChem CID 129362720) has the molecular formula C20H26INO3 and a molecular weight of 455.34 g/mol. Its IUPAC name is (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine
PubChem CID129362720
Molecular FormulaC20H26INO3
Molecular Weight455.34 g/mol
Exact Mass455.10
IUPAC Name(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine
SMILESCOc1ccc(I)c(C[C@@H](C)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H26INO3/c1-14(11-16-13-17(23-2)6-7-18(16)21)22-10-9-15-5-8-19(24-3)20(12-15)25-4/h5-8,12-14,22H,9-11H2,1-4H3/t14-/m1/s1
InChIKeyAYEPYAIUSXQSLU-CQSZACIVSA-N
XLogP4.08
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)propan-2-amine
CID 119164539
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine
CID 67935590
(2S)-N-[2-(3-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
CID 7446049
1-cyclobutyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-amine
CID 115704098
(2R)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 6962704
(2S)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 6962702
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
N-[1-(2,5-dimethoxyphenyl)propan-2-yl]-2-methylpropan-1-amine
CID 82262391
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3,3,3-trifluoropropan-1-amine
CID 63225927
2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]ethanamine
CID 59913022
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]propan-2-amine
CID 64866198

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine?
The IUPAC name of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine (CID 129362720) is (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine.
What is the SMILES notation for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine?
The canonical SMILES for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine is COc1ccc(I)c(C[C@@H](C)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine?
The InChIKey is AYEPYAIUSXQSLU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26INO3/c1-14(11-16-13-17(23-2)6-7-18(16)21)22-10-9-15-5-8-19(24-3)20(12-15)25-4/h5-8,12-14,22H,9-11H2,1-4H3/t14-/m1/s1.
What are the key properties of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine?
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine has a molecular weight of 455.34 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine is sourced from PubChem (CID 129362720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).