(1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine

C17H20INO2 — CID 7390001

IUPAC(1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
SMILESCOc1cc(CN[C@@H](C)c2ccccc2)cc(I)c1OC
InChIInChI=1S/C17H20INO2/c1-12(14-7-5-4-6-8-14)19-11-13-9-15(18)17(21-3)16(10-13)20-2/h4-10,12,19H,11H2,1-3H3/t12-/m0/s1
InChIKeyRTRHYTOPLHZHEF-LBPRGKRZSA-N
MW397.26 g/mol
LogP4.16
Rot. Bonds6

About (1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine

(1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine (PubChem CID 7390001) has the molecular formula C17H20INO2 and a molecular weight of 397.26 g/mol. Its IUPAC name is (1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
PubChem CID7390001
Molecular FormulaC17H20INO2
Molecular Weight397.26 g/mol
Exact Mass397.05
IUPAC Name(1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
SMILESCOc1cc(CN[C@@H](C)c2ccccc2)cc(I)c1OC
InChIInChI=1S/C17H20INO2/c1-12(14-7-5-4-6-8-14)19-11-13-9-15(18)17(21-3)16(10-13)20-2/h4-10,12,19H,11H2,1-3H3/t12-/m0/s1
InChIKeyRTRHYTOPLHZHEF-LBPRGKRZSA-N
XLogP4.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenol
CID 7154257
(1S)-1-(4-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 95901161
1-[3-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 78805305
(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 4715541
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 51995684
(1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 94809075
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 40761835
2-[2-bromo-6-methoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 1017380

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine (CID 7390001) is (1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine is COc1cc(CN[C@@H](C)c2ccccc2)cc(I)c1OC.
What is the InChIKey of (1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine?
The InChIKey is RTRHYTOPLHZHEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20INO2/c1-12(14-7-5-4-6-8-14)19-11-13-9-15(18)17(21-3)16(10-13)20-2/h4-10,12,19H,11H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine?
(1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine has a molecular weight of 397.26 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 7390001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).