N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine

C15H24INO3 — CID 163439900

IUPACN-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine
SMILESCCNCO[C@@H](CC)[C@@H](OCOC)c1ccccc1I
InChIInChI=1S/C15H24INO3/c1-4-14(19-10-17-5-2)15(20-11-18-3)12-8-6-7-9-13(12)16/h6-9,14-15,17H,4-5,10-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyAXQDDZOJLLATQC-GJZGRUSLSA-N
MW393.27 g/mol
LogP3.32
Rot. Bonds10

About N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine

N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine (PubChem CID 163439900) has the molecular formula C15H24INO3 and a molecular weight of 393.27 g/mol. Its IUPAC name is N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine.

Molecular Properties

Compound NameN-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine
PubChem CID163439900
Molecular FormulaC15H24INO3
Molecular Weight393.27 g/mol
Exact Mass393.08
IUPAC NameN-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine
SMILESCCNCO[C@@H](CC)[C@@H](OCOC)c1ccccc1I
InChIInChI=1S/C15H24INO3/c1-4-14(19-10-17-5-2)15(20-11-18-3)12-8-6-7-9-13(12)16/h6-9,14-15,17H,4-5,10-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyAXQDDZOJLLATQC-GJZGRUSLSA-N
XLogP3.32
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate
CID 158379095
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate
CID 159564747
[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate
CID 175407160
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 161260081
1-(2-iodophenyl)-2-methoxyethanol
CID 115819112
[1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid
CID 174774363
1-[(1S)-1-(methoxymethoxy)propyl]-2-[[2-[(1S)-1-(methoxymethoxy)propyl]phenyl]diselanyl]benzene
CID 11260855
[1-hydroxy-1-(2-iodophenyl)butan-2-yl] carbamate
CID 56596322
N-ethyl-4,4,4-trifluoro-1-(2-iodophenyl)butan-1-amine
CID 104992817
(1S,2S)-1-(2-chlorophenyl)-1-(methoxymethoxy)propan-2-ol
CID 137375754
N-[(2-iodophenyl)-[4-(2-methoxyethyl)phenyl]methyl]ethanamine
CID 43489761
N-ethylethanamine;1-methoxy-2-[1-(2-methoxyphenyl)-2-methylpropyl]benzene
CID 70442354

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine?
The IUPAC name of N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine (CID 163439900) is N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine.
What is the SMILES notation for N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine?
The canonical SMILES for N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine is CCNCO[C@@H](CC)[C@@H](OCOC)c1ccccc1I.
What is the InChIKey of N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine?
The InChIKey is AXQDDZOJLLATQC-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H24INO3/c1-4-14(19-10-17-5-2)15(20-11-18-3)12-8-6-7-9-13(12)16/h6-9,14-15,17H,4-5,10-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine?
N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine has a molecular weight of 393.27 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine is sourced from PubChem (CID 163439900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).